USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 580 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 2 HIS : no HD1:sc= -4.14! C(o=-3.6!,f=-5.6!) USER MOD Set 1.2: A 3 SER OG : rot 73:sc= 0.525! USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 30:sc= -0.333 USER MOD Single : A 9 THR OG1 : rot 180:sc= -2.69! USER MOD Single : A 14 THR OG1 : rot -49:sc= 0.722 USER MOD Single : A 15 GLN : amide:sc= -0.689 K(o=-0.69,f=-2) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot 180:sc= 0.163 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.527 K(o=-0.53,f=-5.7!) USER MOD Single : A 40 SER OG : rot 18:sc= 1.04 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.833 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 49:sc= -0.793! USER MOD Single : A 59 THR OG1 : rot 180:sc= -1.23! USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 44:sc= -0.251 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 SER OG : rot 160:sc= -4.7! USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.974 -3.785 8.971 1.00 5.02 N ATOM 2 CA SER A 1 -4.467 -3.291 10.239 1.00 4.53 C ATOM 3 C SER A 1 -2.954 -3.079 10.151 1.00 3.77 C ATOM 4 O SER A 1 -2.470 -1.958 10.304 1.00 4.23 O ATOM 5 CB SER A 1 -4.802 -4.254 11.380 1.00 5.15 C ATOM 6 OG SER A 1 -6.208 -4.421 11.542 1.00 6.18 O ATOM 0 H1 SER A 1 -6.002 -3.926 9.040 1.00 5.02 H new ATOM 0 H2 SER A 1 -4.769 -3.093 8.222 1.00 5.02 H new ATOM 0 H3 SER A 1 -4.515 -4.690 8.742 1.00 5.02 H new ATOM 0 HA SER A 1 -4.950 -2.337 10.451 1.00 4.53 H new ATOM 0 HB2 SER A 1 -4.342 -5.223 11.184 1.00 5.15 H new ATOM 0 HB3 SER A 1 -4.372 -3.879 12.309 1.00 5.15 H new ATOM 0 HG SER A 1 -6.381 -5.044 12.279 1.00 6.18 H new ATOM 12 N HIS A 2 -2.249 -4.173 9.905 1.00 3.23 N ATOM 13 CA HIS A 2 -0.801 -4.122 9.793 1.00 2.77 C ATOM 14 C HIS A 2 -0.360 -4.815 8.503 1.00 2.17 C ATOM 15 O HIS A 2 -1.193 -5.184 7.677 1.00 2.44 O ATOM 16 CB HIS A 2 -0.139 -4.714 11.040 1.00 3.37 C ATOM 17 CG HIS A 2 -0.789 -5.983 11.536 1.00 3.80 C ATOM 18 ND1 HIS A 2 -1.978 -5.990 12.245 1.00 4.25 N ATOM 19 CD2 HIS A 2 -0.404 -7.286 11.418 1.00 4.80 C ATOM 20 CE1 HIS A 2 -2.284 -7.245 12.536 1.00 5.02 C ATOM 21 NE2 HIS A 2 -1.308 -8.047 12.022 1.00 5.44 N ATOM 0 H HIS A 2 -2.654 -5.101 9.780 1.00 3.23 H new ATOM 0 HA HIS A 2 -0.474 -3.084 9.736 1.00 2.77 H new ATOM 0 HB2 HIS A 2 0.909 -4.917 10.821 1.00 3.37 H new ATOM 0 HB3 HIS A 2 -0.160 -3.971 11.837 1.00 3.37 H new ATOM 0 HD2 HIS A 2 0.486 -7.639 10.918 1.00 4.80 H new ATOM 0 HE1 HIS A 2 -3.154 -7.576 13.084 1.00 5.02 H new ATOM 0 HE2 HIS A 2 -1.278 -9.064 12.091 1.00 5.44 H new ATOM 29 N SER A 3 0.949 -4.970 8.370 1.00 1.74 N ATOM 30 CA SER A 3 1.510 -5.612 7.193 1.00 1.36 C ATOM 31 C SER A 3 1.140 -4.820 5.938 1.00 1.31 C ATOM 32 O SER A 3 -0.039 -4.607 5.659 1.00 1.79 O ATOM 33 CB SER A 3 1.026 -7.059 7.071 1.00 1.64 C ATOM 34 OG SER A 3 -0.081 -7.325 7.927 1.00 2.68 O ATOM 0 H SER A 3 1.637 -4.662 9.057 1.00 1.74 H new ATOM 0 HA SER A 3 2.595 -5.628 7.297 1.00 1.36 H new ATOM 0 HB2 SER A 3 0.742 -7.261 6.038 1.00 1.64 H new ATOM 0 HB3 SER A 3 1.844 -7.737 7.315 1.00 1.64 H new ATOM 0 HG SER A 3 -0.885 -6.896 7.565 1.00 2.68 H new ATOM 40 N VAL A 4 2.169 -4.406 5.213 1.00 1.20 N ATOM 41 CA VAL A 4 1.966 -3.642 3.994 1.00 1.18 C ATOM 42 C VAL A 4 2.890 -4.182 2.900 1.00 1.18 C ATOM 43 O VAL A 4 3.706 -3.443 2.351 1.00 1.85 O ATOM 44 CB VAL A 4 2.174 -2.151 4.269 1.00 1.32 C ATOM 45 CG1 VAL A 4 2.112 -1.341 2.973 1.00 2.63 C ATOM 46 CG2 VAL A 4 1.156 -1.636 5.288 1.00 2.03 C ATOM 0 H VAL A 4 3.146 -4.585 5.446 1.00 1.20 H new ATOM 0 HA VAL A 4 0.941 -3.753 3.640 1.00 1.18 H new ATOM 0 HB VAL A 4 3.169 -2.023 4.695 1.00 1.32 H new ATOM 0 HG11 VAL A 4 2.263 -0.285 3.196 1.00 2.63 H new ATOM 0 HG12 VAL A 4 2.892 -1.683 2.293 1.00 2.63 H new ATOM 0 HG13 VAL A 4 1.137 -1.477 2.505 1.00 2.63 H new ATOM 0 HG21 VAL A 4 1.325 -0.574 5.466 1.00 2.03 H new ATOM 0 HG22 VAL A 4 0.148 -1.783 4.901 1.00 2.03 H new ATOM 0 HG23 VAL A 4 1.269 -2.183 6.224 1.00 2.03 H new ATOM 56 N LYS A 5 2.731 -5.467 2.616 1.00 1.02 N ATOM 57 CA LYS A 5 3.540 -6.114 1.597 1.00 1.03 C ATOM 58 C LYS A 5 3.215 -5.507 0.232 1.00 1.07 C ATOM 59 O LYS A 5 2.355 -4.633 0.126 1.00 1.23 O ATOM 60 CB LYS A 5 3.359 -7.633 1.654 1.00 1.14 C ATOM 61 CG LYS A 5 4.612 -8.313 2.207 1.00 1.45 C ATOM 62 CD LYS A 5 4.824 -9.682 1.558 1.00 2.28 C ATOM 63 CE LYS A 5 5.340 -9.536 0.126 1.00 2.44 C ATOM 64 NZ LYS A 5 6.270 -10.638 -0.206 1.00 3.03 N ATOM 0 H LYS A 5 2.054 -6.077 3.074 1.00 1.02 H new ATOM 0 HA LYS A 5 4.599 -5.935 1.781 1.00 1.03 H new ATOM 0 HB2 LYS A 5 2.501 -7.877 2.281 1.00 1.14 H new ATOM 0 HB3 LYS A 5 3.144 -8.015 0.656 1.00 1.14 H new ATOM 0 HG2 LYS A 5 5.482 -7.682 2.026 1.00 1.45 H new ATOM 0 HG3 LYS A 5 4.521 -8.429 3.287 1.00 1.45 H new ATOM 0 HD2 LYS A 5 5.535 -10.261 2.147 1.00 2.28 H new ATOM 0 HD3 LYS A 5 3.886 -10.236 1.555 1.00 2.28 H new ATOM 0 HE2 LYS A 5 4.502 -9.538 -0.571 1.00 2.44 H new ATOM 0 HE3 LYS A 5 5.847 -8.578 0.012 1.00 2.44 H new ATOM 0 HZ1 LYS A 5 6.610 -10.523 -1.182 1.00 3.03 H new ATOM 0 HZ2 LYS A 5 7.079 -10.618 0.447 1.00 3.03 H new ATOM 0 HZ3 LYS A 5 5.775 -11.548 -0.117 1.00 3.03 H new ATOM 78 N ILE A 6 3.918 -5.994 -0.779 1.00 1.21 N ATOM 79 CA ILE A 6 3.716 -5.510 -2.135 1.00 1.32 C ATOM 80 C ILE A 6 2.540 -6.256 -2.768 1.00 1.15 C ATOM 81 O ILE A 6 2.669 -6.816 -3.855 1.00 1.79 O ATOM 82 CB ILE A 6 5.013 -5.609 -2.940 1.00 1.67 C ATOM 83 CG1 ILE A 6 6.046 -4.597 -2.442 1.00 1.85 C ATOM 84 CG2 ILE A 6 4.741 -5.462 -4.438 1.00 2.21 C ATOM 85 CD1 ILE A 6 6.763 -5.114 -1.193 1.00 1.84 C ATOM 0 H ILE A 6 4.629 -6.719 -0.687 1.00 1.21 H new ATOM 0 HA ILE A 6 3.455 -4.452 -2.126 1.00 1.32 H new ATOM 0 HB ILE A 6 5.436 -6.602 -2.786 1.00 1.67 H new ATOM 0 HG12 ILE A 6 6.775 -4.399 -3.228 1.00 1.85 H new ATOM 0 HG13 ILE A 6 5.554 -3.651 -2.218 1.00 1.85 H new ATOM 0 HG21 ILE A 6 5.680 -5.536 -4.987 1.00 2.21 H new ATOM 0 HG22 ILE A 6 4.066 -6.253 -4.765 1.00 2.21 H new ATOM 0 HG23 ILE A 6 4.283 -4.492 -4.631 1.00 2.21 H new ATOM 0 HD11 ILE A 6 7.492 -4.375 -0.860 1.00 1.84 H new ATOM 0 HD12 ILE A 6 6.035 -5.288 -0.401 1.00 1.84 H new ATOM 0 HD13 ILE A 6 7.274 -6.048 -1.427 1.00 1.84 H new ATOM 97 N TYR A 7 1.420 -6.241 -2.059 1.00 0.79 N ATOM 98 CA TYR A 7 0.222 -6.911 -2.538 1.00 0.56 C ATOM 99 C TYR A 7 -0.690 -5.935 -3.284 1.00 0.48 C ATOM 100 O TYR A 7 -0.600 -4.724 -3.089 1.00 0.58 O ATOM 101 CB TYR A 7 -0.503 -7.420 -1.291 1.00 0.53 C ATOM 102 CG TYR A 7 0.201 -8.583 -0.592 1.00 0.71 C ATOM 103 CD1 TYR A 7 0.749 -9.607 -1.338 1.00 1.94 C ATOM 104 CD2 TYR A 7 0.289 -8.609 0.785 1.00 1.83 C ATOM 105 CE1 TYR A 7 1.412 -10.703 -0.680 1.00 2.09 C ATOM 106 CE2 TYR A 7 0.952 -9.706 1.443 1.00 1.95 C ATOM 107 CZ TYR A 7 1.481 -10.698 0.679 1.00 1.23 C ATOM 108 OH TYR A 7 2.108 -11.732 1.300 1.00 1.51 O ATOM 0 H TYR A 7 1.317 -5.776 -1.157 1.00 0.79 H new ATOM 0 HA TYR A 7 0.480 -7.715 -3.228 1.00 0.56 H new ATOM 0 HB2 TYR A 7 -0.610 -6.597 -0.585 1.00 0.53 H new ATOM 0 HB3 TYR A 7 -1.509 -7.733 -1.571 1.00 0.53 H new ATOM 0 HD1 TYR A 7 0.680 -9.586 -2.416 1.00 1.94 H new ATOM 0 HD2 TYR A 7 -0.139 -7.808 1.369 1.00 1.83 H new ATOM 0 HE1 TYR A 7 1.845 -11.510 -1.252 1.00 2.09 H new ATOM 0 HE2 TYR A 7 1.027 -9.739 2.520 1.00 1.95 H new ATOM 0 HH TYR A 7 2.812 -12.085 0.717 1.00 1.51 H new ATOM 118 N ASP A 8 -1.548 -6.499 -4.121 1.00 0.39 N ATOM 119 CA ASP A 8 -2.476 -5.693 -4.896 1.00 0.41 C ATOM 120 C ASP A 8 -3.747 -5.457 -4.077 1.00 0.47 C ATOM 121 O ASP A 8 -4.853 -5.496 -4.615 1.00 0.60 O ATOM 122 CB ASP A 8 -2.874 -6.405 -6.192 1.00 0.48 C ATOM 123 CG ASP A 8 -3.912 -7.516 -6.026 1.00 0.89 C ATOM 124 OD1 ASP A 8 -3.495 -8.630 -5.644 1.00 1.50 O ATOM 125 OD2 ASP A 8 -5.101 -7.225 -6.286 1.00 2.33 O ATOM 0 H ASP A 8 -1.620 -7.504 -4.280 1.00 0.39 H new ATOM 0 HA ASP A 8 -1.984 -4.751 -5.138 1.00 0.41 H new ATOM 0 HB2 ASP A 8 -3.264 -5.665 -6.890 1.00 0.48 H new ATOM 0 HB3 ASP A 8 -1.978 -6.830 -6.645 1.00 0.48 H new ATOM 130 N THR A 9 -3.547 -5.219 -2.789 1.00 0.51 N ATOM 131 CA THR A 9 -4.663 -4.977 -1.891 1.00 0.59 C ATOM 132 C THR A 9 -5.152 -3.534 -2.024 1.00 0.47 C ATOM 133 O THR A 9 -4.720 -2.656 -1.279 1.00 0.47 O ATOM 134 CB THR A 9 -4.216 -5.338 -0.473 1.00 0.75 C ATOM 135 OG1 THR A 9 -5.359 -5.065 0.332 1.00 0.84 O ATOM 136 CG2 THR A 9 -3.146 -4.384 0.064 1.00 0.79 C ATOM 0 H THR A 9 -2.629 -5.189 -2.346 1.00 0.51 H new ATOM 0 HA THR A 9 -5.519 -5.602 -2.147 1.00 0.59 H new ATOM 0 HB THR A 9 -3.832 -6.358 -0.462 1.00 0.75 H new ATOM 0 HG1 THR A 9 -5.157 -5.273 1.268 1.00 0.84 H new ATOM 0 HG21 THR A 9 -2.864 -4.685 1.073 1.00 0.79 H new ATOM 0 HG22 THR A 9 -2.270 -4.419 -0.583 1.00 0.79 H new ATOM 0 HG23 THR A 9 -3.541 -3.368 0.085 1.00 0.79 H new ATOM 144 N CYS A 10 -6.047 -3.333 -2.981 1.00 0.46 N ATOM 145 CA CYS A 10 -6.601 -2.011 -3.222 1.00 0.40 C ATOM 146 C CYS A 10 -8.022 -2.176 -3.761 1.00 0.52 C ATOM 147 O CYS A 10 -8.240 -2.885 -4.741 1.00 0.65 O ATOM 148 CB CYS A 10 -5.721 -1.194 -4.172 1.00 0.34 C ATOM 149 SG CYS A 10 -5.785 0.616 -3.912 1.00 0.37 S ATOM 0 H CYS A 10 -6.402 -4.063 -3.598 1.00 0.46 H new ATOM 0 HA CYS A 10 -6.632 -1.451 -2.287 1.00 0.40 H new ATOM 0 HB2 CYS A 10 -4.688 -1.526 -4.064 1.00 0.34 H new ATOM 0 HB3 CYS A 10 -6.020 -1.410 -5.198 1.00 0.34 H new ATOM 154 N ILE A 11 -8.954 -1.508 -3.096 1.00 0.67 N ATOM 155 CA ILE A 11 -10.349 -1.571 -3.496 1.00 0.85 C ATOM 156 C ILE A 11 -10.736 -0.265 -4.191 1.00 0.88 C ATOM 157 O ILE A 11 -11.698 -0.226 -4.957 1.00 1.11 O ATOM 158 CB ILE A 11 -11.235 -1.916 -2.297 1.00 0.94 C ATOM 159 CG1 ILE A 11 -11.261 -0.768 -1.286 1.00 0.98 C ATOM 160 CG2 ILE A 11 -10.800 -3.235 -1.656 1.00 0.99 C ATOM 161 CD1 ILE A 11 -12.384 0.220 -1.607 1.00 1.36 C ATOM 0 H ILE A 11 -8.770 -0.921 -2.283 1.00 0.67 H new ATOM 0 HA ILE A 11 -10.502 -2.373 -4.218 1.00 0.85 H new ATOM 0 HB ILE A 11 -12.256 -2.053 -2.654 1.00 0.94 H new ATOM 0 HG12 ILE A 11 -11.399 -1.167 -0.281 1.00 0.98 H new ATOM 0 HG13 ILE A 11 -10.302 -0.250 -1.294 1.00 0.98 H new ATOM 0 HG21 ILE A 11 -11.446 -3.457 -0.806 1.00 0.99 H new ATOM 0 HG22 ILE A 11 -10.876 -4.038 -2.389 1.00 0.99 H new ATOM 0 HG23 ILE A 11 -9.768 -3.151 -1.315 1.00 0.99 H new ATOM 0 HD11 ILE A 11 -12.380 1.026 -0.873 1.00 1.36 H new ATOM 0 HD12 ILE A 11 -12.230 0.635 -2.603 1.00 1.36 H new ATOM 0 HD13 ILE A 11 -13.343 -0.296 -1.574 1.00 1.36 H new ATOM 173 N GLY A 12 -9.968 0.774 -3.898 1.00 0.77 N ATOM 174 CA GLY A 12 -10.218 2.079 -4.487 1.00 0.89 C ATOM 175 C GLY A 12 -10.499 3.123 -3.403 1.00 0.93 C ATOM 176 O GLY A 12 -11.345 3.997 -3.584 1.00 1.25 O ATOM 0 H GLY A 12 -9.172 0.739 -3.261 1.00 0.77 H new ATOM 0 HA2 GLY A 12 -9.356 2.386 -5.079 1.00 0.89 H new ATOM 0 HA3 GLY A 12 -11.067 2.018 -5.168 1.00 0.89 H new ATOM 180 N CYS A 13 -9.771 2.997 -2.303 1.00 0.78 N ATOM 181 CA CYS A 13 -9.931 3.919 -1.191 1.00 0.83 C ATOM 182 C CYS A 13 -8.732 4.870 -1.180 1.00 0.89 C ATOM 183 O CYS A 13 -7.752 4.648 -1.889 1.00 1.15 O ATOM 184 CB CYS A 13 -10.086 3.180 0.139 1.00 0.76 C ATOM 185 SG CYS A 13 -8.632 3.276 1.245 1.00 0.63 S ATOM 0 H CYS A 13 -9.069 2.271 -2.158 1.00 0.78 H new ATOM 0 HA CYS A 13 -10.848 4.494 -1.320 1.00 0.83 H new ATOM 0 HB2 CYS A 13 -10.951 3.584 0.664 1.00 0.76 H new ATOM 0 HB3 CYS A 13 -10.299 2.131 -0.067 1.00 0.76 H new ATOM 190 N THR A 14 -8.850 5.908 -0.366 1.00 0.98 N ATOM 191 CA THR A 14 -7.787 6.894 -0.252 1.00 1.15 C ATOM 192 C THR A 14 -7.154 6.837 1.140 1.00 0.99 C ATOM 193 O THR A 14 -7.063 7.855 1.826 1.00 1.50 O ATOM 194 CB THR A 14 -8.374 8.264 -0.598 1.00 1.63 C ATOM 195 OG1 THR A 14 -7.279 9.160 -0.438 1.00 2.07 O ATOM 196 CG2 THR A 14 -9.399 8.739 0.434 1.00 2.70 C ATOM 0 H THR A 14 -9.664 6.089 0.221 1.00 0.98 H new ATOM 0 HA THR A 14 -6.977 6.686 -0.951 1.00 1.15 H new ATOM 0 HB THR A 14 -8.843 8.221 -1.581 1.00 1.63 H new ATOM 0 HG1 THR A 14 -6.851 9.002 0.429 1.00 2.07 H new ATOM 0 HG21 THR A 14 -9.784 9.716 0.141 1.00 2.70 H new ATOM 0 HG22 THR A 14 -10.221 8.025 0.486 1.00 2.70 H new ATOM 0 HG23 THR A 14 -8.923 8.815 1.411 1.00 2.70 H new ATOM 204 N GLN A 15 -6.734 5.639 1.516 1.00 0.67 N ATOM 205 CA GLN A 15 -6.114 5.436 2.814 1.00 0.62 C ATOM 206 C GLN A 15 -4.813 4.643 2.663 1.00 0.82 C ATOM 207 O GLN A 15 -4.690 3.813 1.764 1.00 2.15 O ATOM 208 CB GLN A 15 -7.073 4.737 3.779 1.00 0.60 C ATOM 209 CG GLN A 15 -6.746 3.246 3.893 1.00 0.56 C ATOM 210 CD GLN A 15 -7.796 2.518 4.736 1.00 0.66 C ATOM 211 OE1 GLN A 15 -8.817 3.068 5.113 1.00 0.79 O ATOM 212 NE2 GLN A 15 -7.488 1.253 5.006 1.00 0.71 N ATOM 0 H GLN A 15 -6.811 4.798 0.944 1.00 0.67 H new ATOM 0 HA GLN A 15 -5.876 6.412 3.236 1.00 0.62 H new ATOM 0 HB2 GLN A 15 -7.009 5.203 4.762 1.00 0.60 H new ATOM 0 HB3 GLN A 15 -8.099 4.863 3.433 1.00 0.60 H new ATOM 0 HG2 GLN A 15 -6.702 2.803 2.898 1.00 0.56 H new ATOM 0 HG3 GLN A 15 -5.761 3.119 4.343 1.00 0.56 H new ATOM 0 HE21 GLN A 15 -6.615 0.855 4.659 1.00 0.71 H new ATOM 0 HE22 GLN A 15 -8.124 0.680 5.561 1.00 0.71 H new ATOM 221 N CYS A 16 -3.877 4.928 3.555 1.00 0.80 N ATOM 222 CA CYS A 16 -2.591 4.251 3.533 1.00 0.65 C ATOM 223 C CYS A 16 -1.652 5.036 2.613 1.00 0.66 C ATOM 224 O CYS A 16 -0.509 5.310 2.976 1.00 1.15 O ATOM 225 CB CYS A 16 -2.727 2.791 3.097 1.00 0.59 C ATOM 226 SG CYS A 16 -2.377 2.482 1.327 1.00 0.66 S ATOM 0 H CYS A 16 -3.983 5.619 4.298 1.00 0.80 H new ATOM 0 HA CYS A 16 -2.174 4.223 4.540 1.00 0.65 H new ATOM 0 HB2 CYS A 16 -2.051 2.183 3.698 1.00 0.59 H new ATOM 0 HB3 CYS A 16 -3.740 2.454 3.317 1.00 0.59 H new ATOM 231 N VAL A 17 -2.169 5.374 1.442 1.00 0.49 N ATOM 232 CA VAL A 17 -1.392 6.121 0.468 1.00 0.54 C ATOM 233 C VAL A 17 -1.078 7.510 1.029 1.00 0.66 C ATOM 234 O VAL A 17 -0.204 8.207 0.517 1.00 1.13 O ATOM 235 CB VAL A 17 -2.134 6.170 -0.869 1.00 0.57 C ATOM 236 CG1 VAL A 17 -2.210 4.781 -1.504 1.00 2.19 C ATOM 237 CG2 VAL A 17 -3.530 6.773 -0.698 1.00 2.50 C ATOM 0 H VAL A 17 -3.117 5.144 1.145 1.00 0.49 H new ATOM 0 HA VAL A 17 -0.441 5.624 0.278 1.00 0.54 H new ATOM 0 HB VAL A 17 -1.571 6.815 -1.543 1.00 0.57 H new ATOM 0 HG11 VAL A 17 -2.742 4.843 -2.453 1.00 2.19 H new ATOM 0 HG12 VAL A 17 -1.202 4.405 -1.677 1.00 2.19 H new ATOM 0 HG13 VAL A 17 -2.740 4.103 -0.835 1.00 2.19 H new ATOM 0 HG21 VAL A 17 -4.037 6.797 -1.663 1.00 2.50 H new ATOM 0 HG22 VAL A 17 -4.106 6.165 -0.000 1.00 2.50 H new ATOM 0 HG23 VAL A 17 -3.443 7.787 -0.309 1.00 2.50 H new ATOM 247 N ARG A 18 -1.809 7.870 2.074 1.00 0.52 N ATOM 248 CA ARG A 18 -1.621 9.162 2.711 1.00 0.58 C ATOM 249 C ARG A 18 -0.754 9.016 3.962 1.00 0.58 C ATOM 250 O ARG A 18 0.340 9.571 4.033 1.00 0.84 O ATOM 251 CB ARG A 18 -2.962 9.787 3.097 1.00 0.73 C ATOM 252 CG ARG A 18 -3.254 11.028 2.251 1.00 0.94 C ATOM 253 CD ARG A 18 -3.824 10.639 0.885 1.00 1.00 C ATOM 254 NE ARG A 18 -2.868 11.000 -0.185 1.00 1.14 N ATOM 255 CZ ARG A 18 -3.229 11.444 -1.396 1.00 1.48 C ATOM 256 NH1 ARG A 18 -4.527 11.585 -1.699 1.00 2.28 N ATOM 257 NH2 ARG A 18 -2.293 11.749 -2.305 1.00 1.76 N ATOM 0 H ARG A 18 -2.533 7.289 2.496 1.00 0.52 H new ATOM 0 HA ARG A 18 -1.123 9.815 1.994 1.00 0.58 H new ATOM 0 HB2 ARG A 18 -3.759 9.056 2.964 1.00 0.73 H new ATOM 0 HB3 ARG A 18 -2.951 10.057 4.153 1.00 0.73 H new ATOM 0 HG2 ARG A 18 -3.961 11.671 2.774 1.00 0.94 H new ATOM 0 HG3 ARG A 18 -2.339 11.604 2.116 1.00 0.94 H new ATOM 0 HD2 ARG A 18 -4.025 9.568 0.858 1.00 1.00 H new ATOM 0 HD3 ARG A 18 -4.775 11.146 0.721 1.00 1.00 H new ATOM 0 HE ARG A 18 -1.872 10.905 0.012 1.00 1.14 H new ATOM 0 HH11 ARG A 18 -5.240 11.354 -1.007 1.00 2.28 H new ATOM 0 HH12 ARG A 18 -4.802 11.923 -2.621 1.00 2.28 H new ATOM 0 HH21 ARG A 18 -1.305 11.643 -2.075 1.00 1.76 H new ATOM 0 HH22 ARG A 18 -2.569 12.087 -3.227 1.00 1.76 H new ATOM 271 N ALA A 19 -1.277 8.264 4.921 1.00 0.51 N ATOM 272 CA ALA A 19 -0.565 8.038 6.167 1.00 0.61 C ATOM 273 C ALA A 19 0.786 7.386 5.866 1.00 0.78 C ATOM 274 O ALA A 19 0.921 6.166 5.939 1.00 1.93 O ATOM 275 CB ALA A 19 -1.428 7.186 7.100 1.00 0.68 C ATOM 0 H ALA A 19 -2.185 7.804 4.859 1.00 0.51 H new ATOM 0 HA ALA A 19 -0.370 8.983 6.675 1.00 0.61 H new ATOM 0 HB1 ALA A 19 -0.894 7.016 8.035 1.00 0.68 H new ATOM 0 HB2 ALA A 19 -2.364 7.706 7.306 1.00 0.68 H new ATOM 0 HB3 ALA A 19 -1.641 6.229 6.625 1.00 0.68 H new ATOM 281 N CYS A 20 1.752 8.230 5.533 1.00 0.78 N ATOM 282 CA CYS A 20 3.089 7.752 5.220 1.00 0.66 C ATOM 283 C CYS A 20 3.980 8.964 4.941 1.00 0.84 C ATOM 284 O CYS A 20 4.029 9.456 3.815 1.00 1.07 O ATOM 285 CB CYS A 20 3.078 6.769 4.048 1.00 0.57 C ATOM 286 SG CYS A 20 4.690 5.980 3.694 1.00 0.65 S ATOM 0 H CYS A 20 1.636 9.242 5.473 1.00 0.78 H new ATOM 0 HA CYS A 20 3.488 7.198 6.070 1.00 0.66 H new ATOM 0 HB2 CYS A 20 2.345 5.989 4.253 1.00 0.57 H new ATOM 0 HB3 CYS A 20 2.743 7.295 3.154 1.00 0.57 H new ATOM 291 N PRO A 21 4.679 9.422 6.014 1.00 0.85 N ATOM 292 CA PRO A 21 5.566 10.567 5.894 1.00 1.06 C ATOM 293 C PRO A 21 6.859 10.188 5.169 1.00 1.19 C ATOM 294 O PRO A 21 7.525 11.044 4.590 1.00 1.65 O ATOM 295 CB PRO A 21 5.801 11.033 7.322 1.00 1.07 C ATOM 296 CG PRO A 21 5.419 9.861 8.211 1.00 0.95 C ATOM 297 CD PRO A 21 4.646 8.865 7.362 1.00 0.80 C ATOM 0 HA PRO A 21 5.138 11.368 5.292 1.00 1.06 H new ATOM 0 HB2 PRO A 21 6.843 11.315 7.474 1.00 1.07 H new ATOM 0 HB3 PRO A 21 5.196 11.910 7.551 1.00 1.07 H new ATOM 0 HG2 PRO A 21 6.310 9.394 8.631 1.00 0.95 H new ATOM 0 HG3 PRO A 21 4.811 10.200 9.050 1.00 0.95 H new ATOM 0 HD2 PRO A 21 5.106 7.877 7.394 1.00 0.80 H new ATOM 0 HD3 PRO A 21 3.622 8.752 7.718 1.00 0.80 H new ATOM 305 N LEU A 22 7.174 8.901 5.224 1.00 1.11 N ATOM 306 CA LEU A 22 8.375 8.398 4.580 1.00 1.37 C ATOM 307 C LEU A 22 8.092 8.163 3.094 1.00 1.51 C ATOM 308 O LEU A 22 8.936 7.635 2.374 1.00 2.69 O ATOM 309 CB LEU A 22 8.894 7.158 5.310 1.00 1.45 C ATOM 310 CG LEU A 22 9.738 7.419 6.560 1.00 1.30 C ATOM 311 CD1 LEU A 22 9.424 6.402 7.657 1.00 1.89 C ATOM 312 CD2 LEU A 22 11.229 7.451 6.217 1.00 1.38 C ATOM 0 H LEU A 22 6.618 8.193 5.704 1.00 1.11 H new ATOM 0 HA LEU A 22 9.176 9.134 4.640 1.00 1.37 H new ATOM 0 HB2 LEU A 22 8.039 6.544 5.595 1.00 1.45 H new ATOM 0 HB3 LEU A 22 9.489 6.571 4.610 1.00 1.45 H new ATOM 0 HG LEU A 22 9.476 8.402 6.950 1.00 1.30 H new ATOM 0 HD11 LEU A 22 10.038 6.611 8.533 1.00 1.89 H new ATOM 0 HD12 LEU A 22 8.370 6.472 7.927 1.00 1.89 H new ATOM 0 HD13 LEU A 22 9.640 5.397 7.294 1.00 1.89 H new ATOM 0 HD21 LEU A 22 11.807 7.638 7.122 1.00 1.38 H new ATOM 0 HD22 LEU A 22 11.525 6.493 5.789 1.00 1.38 H new ATOM 0 HD23 LEU A 22 11.419 8.245 5.495 1.00 1.38 H new ATOM 324 N ASP A 23 6.900 8.568 2.681 1.00 1.03 N ATOM 325 CA ASP A 23 6.494 8.407 1.295 1.00 1.12 C ATOM 326 C ASP A 23 6.992 7.058 0.776 1.00 1.05 C ATOM 327 O ASP A 23 8.044 6.982 0.143 1.00 1.45 O ATOM 328 CB ASP A 23 7.097 9.504 0.415 1.00 1.52 C ATOM 329 CG ASP A 23 6.219 10.745 0.236 1.00 2.45 C ATOM 330 OD1 ASP A 23 5.259 10.879 1.026 1.00 3.53 O ATOM 331 OD2 ASP A 23 6.528 11.530 -0.685 1.00 2.87 O ATOM 0 H ASP A 23 6.202 9.007 3.282 1.00 1.03 H new ATOM 0 HA ASP A 23 5.406 8.467 1.252 1.00 1.12 H new ATOM 0 HB2 ASP A 23 8.050 9.811 0.845 1.00 1.52 H new ATOM 0 HB3 ASP A 23 7.311 9.084 -0.568 1.00 1.52 H new ATOM 336 N VAL A 24 6.212 6.025 1.061 1.00 0.77 N ATOM 337 CA VAL A 24 6.561 4.682 0.630 1.00 0.90 C ATOM 338 C VAL A 24 5.422 4.111 -0.216 1.00 0.91 C ATOM 339 O VAL A 24 5.642 3.670 -1.344 1.00 1.62 O ATOM 340 CB VAL A 24 6.898 3.814 1.844 1.00 0.95 C ATOM 341 CG1 VAL A 24 7.189 2.372 1.423 1.00 1.68 C ATOM 342 CG2 VAL A 24 8.068 4.403 2.632 1.00 1.53 C ATOM 0 H VAL A 24 5.340 6.091 1.585 1.00 0.77 H new ATOM 0 HA VAL A 24 7.453 4.701 0.004 1.00 0.90 H new ATOM 0 HB VAL A 24 6.027 3.802 2.499 1.00 0.95 H new ATOM 0 HG11 VAL A 24 7.426 1.776 2.305 1.00 1.68 H new ATOM 0 HG12 VAL A 24 6.313 1.954 0.927 1.00 1.68 H new ATOM 0 HG13 VAL A 24 8.036 2.357 0.737 1.00 1.68 H new ATOM 0 HG21 VAL A 24 8.286 3.766 3.489 1.00 1.53 H new ATOM 0 HG22 VAL A 24 8.947 4.461 1.990 1.00 1.53 H new ATOM 0 HG23 VAL A 24 7.806 5.402 2.980 1.00 1.53 H new ATOM 352 N LEU A 25 4.229 4.137 0.359 1.00 0.73 N ATOM 353 CA LEU A 25 3.055 3.628 -0.328 1.00 0.68 C ATOM 354 C LEU A 25 2.744 4.522 -1.530 1.00 0.65 C ATOM 355 O LEU A 25 1.970 5.472 -1.418 1.00 0.86 O ATOM 356 CB LEU A 25 1.885 3.479 0.646 1.00 0.74 C ATOM 357 CG LEU A 25 2.080 2.468 1.778 1.00 0.69 C ATOM 358 CD1 LEU A 25 2.215 3.176 3.128 1.00 0.92 C ATOM 359 CD2 LEU A 25 0.955 1.431 1.786 1.00 0.88 C ATOM 0 H LEU A 25 4.050 4.503 1.294 1.00 0.73 H new ATOM 0 HA LEU A 25 3.246 2.627 -0.715 1.00 0.68 H new ATOM 0 HB2 LEU A 25 1.679 4.454 1.088 1.00 0.74 H new ATOM 0 HB3 LEU A 25 1.000 3.193 0.078 1.00 0.74 H new ATOM 0 HG LEU A 25 3.012 1.932 1.600 1.00 0.69 H new ATOM 0 HD11 LEU A 25 2.353 2.435 3.915 1.00 0.92 H new ATOM 0 HD12 LEU A 25 3.076 3.844 3.104 1.00 0.92 H new ATOM 0 HD13 LEU A 25 1.313 3.754 3.328 1.00 0.92 H new ATOM 0 HD21 LEU A 25 1.117 0.724 2.600 1.00 0.88 H new ATOM 0 HD22 LEU A 25 -0.002 1.933 1.927 1.00 0.88 H new ATOM 0 HD23 LEU A 25 0.947 0.895 0.837 1.00 0.88 H new ATOM 371 N GLU A 26 3.364 4.189 -2.652 1.00 0.54 N ATOM 372 CA GLU A 26 3.164 4.950 -3.874 1.00 0.58 C ATOM 373 C GLU A 26 2.532 4.067 -4.952 1.00 0.45 C ATOM 374 O GLU A 26 2.506 2.845 -4.821 1.00 0.69 O ATOM 375 CB GLU A 26 4.480 5.558 -4.363 1.00 0.84 C ATOM 376 CG GLU A 26 5.276 6.154 -3.200 1.00 0.90 C ATOM 377 CD GLU A 26 6.188 7.284 -3.681 1.00 1.19 C ATOM 378 OE1 GLU A 26 5.647 8.222 -4.306 1.00 1.82 O ATOM 379 OE2 GLU A 26 7.404 7.184 -3.413 1.00 2.66 O ATOM 0 H GLU A 26 4.006 3.401 -2.741 1.00 0.54 H new ATOM 0 HA GLU A 26 2.481 5.772 -3.660 1.00 0.58 H new ATOM 0 HB2 GLU A 26 5.075 4.793 -4.861 1.00 0.84 H new ATOM 0 HB3 GLU A 26 4.274 6.332 -5.102 1.00 0.84 H new ATOM 0 HG2 GLU A 26 4.590 6.533 -2.442 1.00 0.90 H new ATOM 0 HG3 GLU A 26 5.875 5.375 -2.728 1.00 0.90 H new ATOM 386 N MET A 27 2.038 4.722 -5.993 1.00 0.79 N ATOM 387 CA MET A 27 1.409 4.012 -7.093 1.00 0.69 C ATOM 388 C MET A 27 2.376 3.005 -7.720 1.00 0.70 C ATOM 389 O MET A 27 3.529 3.334 -7.994 1.00 0.80 O ATOM 390 CB MET A 27 0.956 5.015 -8.156 1.00 0.73 C ATOM 391 CG MET A 27 -0.070 5.994 -7.583 1.00 2.82 C ATOM 392 SD MET A 27 0.707 7.564 -7.243 1.00 4.40 S ATOM 393 CE MET A 27 -0.546 8.315 -6.216 1.00 6.20 C ATOM 0 H MET A 27 2.061 5.736 -6.097 1.00 0.79 H new ATOM 0 HA MET A 27 0.548 3.468 -6.704 1.00 0.69 H new ATOM 0 HB2 MET A 27 1.818 5.565 -8.533 1.00 0.73 H new ATOM 0 HB3 MET A 27 0.523 4.482 -9.003 1.00 0.73 H new ATOM 0 HG2 MET A 27 -0.889 6.130 -8.289 1.00 2.82 H new ATOM 0 HG3 MET A 27 -0.502 5.587 -6.669 1.00 2.82 H new ATOM 0 HE1 MET A 27 -0.220 9.310 -5.912 1.00 6.20 H new ATOM 0 HE2 MET A 27 -1.477 8.394 -6.777 1.00 6.20 H new ATOM 0 HE3 MET A 27 -0.707 7.700 -5.331 1.00 6.20 H new ATOM 403 N VAL A 28 1.869 1.799 -7.931 1.00 0.63 N ATOM 404 CA VAL A 28 2.673 0.742 -8.521 1.00 0.68 C ATOM 405 C VAL A 28 1.937 0.162 -9.730 1.00 0.63 C ATOM 406 O VAL A 28 0.743 0.402 -9.909 1.00 0.52 O ATOM 407 CB VAL A 28 3.008 -0.312 -7.464 1.00 0.69 C ATOM 408 CG1 VAL A 28 3.454 0.345 -6.156 1.00 0.73 C ATOM 409 CG2 VAL A 28 1.823 -1.251 -7.230 1.00 0.80 C ATOM 0 H VAL A 28 0.912 1.530 -7.704 1.00 0.63 H new ATOM 0 HA VAL A 28 3.623 1.139 -8.878 1.00 0.68 H new ATOM 0 HB VAL A 28 3.839 -0.909 -7.839 1.00 0.69 H new ATOM 0 HG11 VAL A 28 3.686 -0.427 -5.422 1.00 0.73 H new ATOM 0 HG12 VAL A 28 4.341 0.952 -6.338 1.00 0.73 H new ATOM 0 HG13 VAL A 28 2.653 0.979 -5.775 1.00 0.73 H new ATOM 0 HG21 VAL A 28 2.088 -1.990 -6.474 1.00 0.80 H new ATOM 0 HG22 VAL A 28 0.964 -0.674 -6.888 1.00 0.80 H new ATOM 0 HG23 VAL A 28 1.571 -1.758 -8.161 1.00 0.80 H new ATOM 419 N PRO A 29 2.699 -0.608 -10.552 1.00 0.75 N ATOM 420 CA PRO A 29 2.132 -1.224 -11.740 1.00 0.77 C ATOM 421 C PRO A 29 1.256 -2.422 -11.372 1.00 0.71 C ATOM 422 O PRO A 29 1.755 -3.432 -10.877 1.00 0.78 O ATOM 423 CB PRO A 29 3.329 -1.603 -12.596 1.00 0.97 C ATOM 424 CG PRO A 29 4.525 -1.612 -11.659 1.00 1.05 C ATOM 425 CD PRO A 29 4.116 -0.913 -10.372 1.00 0.92 C ATOM 0 HA PRO A 29 1.467 -0.554 -12.284 1.00 0.77 H new ATOM 0 HB2 PRO A 29 3.186 -2.581 -13.056 1.00 0.97 H new ATOM 0 HB3 PRO A 29 3.472 -0.887 -13.406 1.00 0.97 H new ATOM 0 HG2 PRO A 29 4.841 -2.635 -11.454 1.00 1.05 H new ATOM 0 HG3 PRO A 29 5.373 -1.102 -12.117 1.00 1.05 H new ATOM 0 HD2 PRO A 29 4.276 -1.554 -9.505 1.00 0.92 H new ATOM 0 HD3 PRO A 29 4.699 -0.006 -10.211 1.00 0.92 H new ATOM 433 N TRP A 30 -0.035 -2.271 -11.626 1.00 0.62 N ATOM 434 CA TRP A 30 -0.986 -3.329 -11.327 1.00 0.63 C ATOM 435 C TRP A 30 -1.709 -3.696 -12.624 1.00 0.81 C ATOM 436 O TRP A 30 -1.078 -4.115 -13.593 1.00 1.61 O ATOM 437 CB TRP A 30 -1.941 -2.908 -10.209 1.00 0.43 C ATOM 438 CG TRP A 30 -2.951 -3.987 -9.814 1.00 0.53 C ATOM 439 CD1 TRP A 30 -4.286 -3.887 -9.759 1.00 0.60 C ATOM 440 CD2 TRP A 30 -2.652 -5.343 -9.419 1.00 0.69 C ATOM 441 NE1 TRP A 30 -4.867 -5.074 -9.359 1.00 0.76 N ATOM 442 CE2 TRP A 30 -3.841 -5.987 -9.146 1.00 0.79 C ATOM 443 CE3 TRP A 30 -1.416 -6.003 -9.297 1.00 0.82 C ATOM 444 CZ2 TRP A 30 -3.912 -7.323 -8.734 1.00 0.97 C ATOM 445 CZ3 TRP A 30 -1.504 -7.337 -8.884 1.00 1.00 C ATOM 446 CH2 TRP A 30 -2.693 -8.000 -8.605 1.00 1.06 C ATOM 0 H TRP A 30 -0.446 -1.432 -12.036 1.00 0.62 H new ATOM 0 HA TRP A 30 -0.472 -4.214 -10.953 1.00 0.63 H new ATOM 0 HB2 TRP A 30 -1.357 -2.633 -9.331 1.00 0.43 H new ATOM 0 HB3 TRP A 30 -2.482 -2.016 -10.524 1.00 0.43 H new ATOM 0 HD1 TRP A 30 -4.838 -2.990 -9.998 1.00 0.60 H new ATOM 0 HE1 TRP A 30 -5.865 -5.249 -9.242 1.00 0.76 H new ATOM 0 HE3 TRP A 30 -0.474 -5.519 -9.506 1.00 0.82 H new ATOM 0 HZ2 TRP A 30 -4.856 -7.805 -8.527 1.00 0.97 H new ATOM 0 HZ3 TRP A 30 -0.583 -7.890 -8.774 1.00 1.00 H new ATOM 0 HH2 TRP A 30 -2.677 -9.033 -8.290 1.00 1.06 H new ATOM 457 N ASP A 31 -3.022 -3.524 -12.601 1.00 0.98 N ATOM 458 CA ASP A 31 -3.838 -3.831 -13.764 1.00 1.02 C ATOM 459 C ASP A 31 -5.315 -3.812 -13.365 1.00 1.17 C ATOM 460 O ASP A 31 -6.137 -3.199 -14.044 1.00 2.50 O ATOM 461 CB ASP A 31 -3.514 -5.223 -14.311 1.00 0.97 C ATOM 462 CG ASP A 31 -3.354 -5.299 -15.832 1.00 1.29 C ATOM 463 OD1 ASP A 31 -2.427 -4.630 -16.338 1.00 2.67 O ATOM 464 OD2 ASP A 31 -4.162 -6.023 -16.452 1.00 1.41 O ATOM 0 H ASP A 31 -3.542 -3.176 -11.795 1.00 0.98 H new ATOM 0 HA ASP A 31 -3.629 -3.084 -14.530 1.00 1.02 H new ATOM 0 HB2 ASP A 31 -2.593 -5.575 -13.846 1.00 0.97 H new ATOM 0 HB3 ASP A 31 -4.306 -5.909 -14.009 1.00 0.97 H new ATOM 469 N GLY A 32 -5.606 -4.490 -12.265 1.00 0.95 N ATOM 470 CA GLY A 32 -6.970 -4.558 -11.767 1.00 0.96 C ATOM 471 C GLY A 32 -7.514 -3.161 -11.466 1.00 0.96 C ATOM 472 O GLY A 32 -8.716 -2.988 -11.268 1.00 1.02 O ATOM 0 H GLY A 32 -4.921 -4.997 -11.704 1.00 0.95 H new ATOM 0 HA2 GLY A 32 -7.606 -5.049 -12.504 1.00 0.96 H new ATOM 0 HA3 GLY A 32 -7.001 -5.167 -10.863 1.00 0.96 H new ATOM 476 N CYS A 33 -6.604 -2.198 -11.441 1.00 0.94 N ATOM 477 CA CYS A 33 -6.978 -0.821 -11.169 1.00 0.95 C ATOM 478 C CYS A 33 -7.482 -0.193 -12.469 1.00 0.92 C ATOM 479 O CYS A 33 -7.158 -0.666 -13.558 1.00 0.92 O ATOM 480 CB CYS A 33 -5.817 -0.028 -10.565 1.00 0.96 C ATOM 481 SG CYS A 33 -6.187 0.395 -8.824 1.00 1.24 S ATOM 0 H CYS A 33 -5.608 -2.345 -11.605 1.00 0.94 H new ATOM 0 HA CYS A 33 -7.774 -0.799 -10.424 1.00 0.95 H new ATOM 0 HB2 CYS A 33 -4.899 -0.614 -10.618 1.00 0.96 H new ATOM 0 HB3 CYS A 33 -5.649 0.882 -11.141 1.00 0.96 H new ATOM 0 HG CYS A 33 -5.191 1.059 -8.318 1.00 1.24 H new ATOM 487 N LYS A 34 -8.266 0.864 -12.314 1.00 0.96 N ATOM 488 CA LYS A 34 -8.819 1.561 -13.463 1.00 0.98 C ATOM 489 C LYS A 34 -7.675 2.106 -14.320 1.00 0.85 C ATOM 490 O LYS A 34 -7.830 2.284 -15.528 1.00 0.89 O ATOM 491 CB LYS A 34 -9.812 2.633 -13.012 1.00 1.10 C ATOM 492 CG LYS A 34 -11.232 2.289 -13.466 1.00 1.37 C ATOM 493 CD LYS A 34 -11.852 1.218 -12.566 1.00 3.55 C ATOM 494 CE LYS A 34 -12.052 -0.092 -13.332 1.00 4.88 C ATOM 495 NZ LYS A 34 -13.494 -0.372 -13.511 1.00 5.95 N ATOM 0 H LYS A 34 -8.531 1.255 -11.410 1.00 0.96 H new ATOM 0 HA LYS A 34 -9.389 0.874 -14.088 1.00 0.98 H new ATOM 0 HB2 LYS A 34 -9.786 2.725 -11.926 1.00 1.10 H new ATOM 0 HB3 LYS A 34 -9.520 3.600 -13.421 1.00 1.10 H new ATOM 0 HG2 LYS A 34 -11.851 3.186 -13.448 1.00 1.37 H new ATOM 0 HG3 LYS A 34 -11.212 1.936 -14.497 1.00 1.37 H new ATOM 0 HD2 LYS A 34 -11.208 1.045 -11.704 1.00 3.55 H new ATOM 0 HD3 LYS A 34 -12.810 1.570 -12.183 1.00 3.55 H new ATOM 0 HE2 LYS A 34 -11.564 -0.030 -14.305 1.00 4.88 H new ATOM 0 HE3 LYS A 34 -11.581 -0.912 -12.791 1.00 4.88 H new ATOM 0 HZ1 LYS A 34 -13.612 -1.264 -14.032 1.00 5.95 H new ATOM 0 HZ2 LYS A 34 -13.950 -0.452 -12.580 1.00 5.95 H new ATOM 0 HZ3 LYS A 34 -13.934 0.403 -14.047 1.00 5.95 H new ATOM 509 N ALA A 35 -6.551 2.356 -13.664 1.00 0.73 N ATOM 510 CA ALA A 35 -5.382 2.876 -14.352 1.00 0.65 C ATOM 511 C ALA A 35 -4.287 1.808 -14.368 1.00 0.62 C ATOM 512 O ALA A 35 -3.138 2.096 -14.699 1.00 0.72 O ATOM 513 CB ALA A 35 -4.924 4.169 -13.673 1.00 0.65 C ATOM 0 H ALA A 35 -6.425 2.208 -12.663 1.00 0.73 H new ATOM 0 HA ALA A 35 -5.622 3.117 -15.387 1.00 0.65 H new ATOM 0 HB1 ALA A 35 -4.047 4.560 -14.189 1.00 0.65 H new ATOM 0 HB2 ALA A 35 -5.727 4.905 -13.713 1.00 0.65 H new ATOM 0 HB3 ALA A 35 -4.672 3.964 -12.633 1.00 0.65 H new ATOM 519 N GLY A 36 -4.683 0.596 -14.007 1.00 0.61 N ATOM 520 CA GLY A 36 -3.749 -0.518 -13.976 1.00 0.65 C ATOM 521 C GLY A 36 -2.573 -0.221 -13.043 1.00 0.55 C ATOM 522 O GLY A 36 -1.459 -0.687 -13.276 1.00 0.57 O ATOM 0 H GLY A 36 -5.637 0.361 -13.734 1.00 0.61 H new ATOM 0 HA2 GLY A 36 -4.263 -1.419 -13.643 1.00 0.65 H new ATOM 0 HA3 GLY A 36 -3.379 -0.715 -14.982 1.00 0.65 H new ATOM 526 N GLN A 37 -2.861 0.552 -12.006 1.00 0.57 N ATOM 527 CA GLN A 37 -1.842 0.915 -11.037 1.00 0.53 C ATOM 528 C GLN A 37 -2.410 0.852 -9.618 1.00 0.49 C ATOM 529 O GLN A 37 -3.360 1.563 -9.293 1.00 0.52 O ATOM 530 CB GLN A 37 -1.271 2.303 -11.337 1.00 0.57 C ATOM 531 CG GLN A 37 -2.375 3.361 -11.341 1.00 0.56 C ATOM 532 CD GLN A 37 -2.153 4.390 -10.230 1.00 0.63 C ATOM 533 OE1 GLN A 37 -1.326 5.281 -10.330 1.00 0.74 O ATOM 534 NE2 GLN A 37 -2.935 4.217 -9.168 1.00 0.61 N ATOM 0 H GLN A 37 -3.786 0.937 -11.816 1.00 0.57 H new ATOM 0 HA GLN A 37 -1.026 0.197 -11.112 1.00 0.53 H new ATOM 0 HB2 GLN A 37 -0.519 2.560 -10.591 1.00 0.57 H new ATOM 0 HB3 GLN A 37 -0.769 2.292 -12.305 1.00 0.57 H new ATOM 0 HG2 GLN A 37 -2.398 3.864 -12.308 1.00 0.56 H new ATOM 0 HG3 GLN A 37 -3.344 2.881 -11.208 1.00 0.56 H new ATOM 0 HE21 GLN A 37 -3.607 3.450 -9.149 1.00 0.61 H new ATOM 0 HE22 GLN A 37 -2.863 4.851 -8.373 1.00 0.61 H new ATOM 543 N ILE A 38 -1.807 -0.008 -8.811 1.00 0.47 N ATOM 544 CA ILE A 38 -2.241 -0.175 -7.435 1.00 0.47 C ATOM 545 C ILE A 38 -1.247 0.521 -6.503 1.00 0.40 C ATOM 546 O ILE A 38 -0.037 0.449 -6.715 1.00 0.37 O ATOM 547 CB ILE A 38 -2.453 -1.655 -7.114 1.00 0.50 C ATOM 548 CG1 ILE A 38 -3.619 -1.846 -6.143 1.00 0.68 C ATOM 549 CG2 ILE A 38 -1.163 -2.292 -6.592 1.00 0.48 C ATOM 550 CD1 ILE A 38 -4.655 -2.817 -6.715 1.00 0.60 C ATOM 0 H ILE A 38 -1.020 -0.597 -9.084 1.00 0.47 H new ATOM 0 HA ILE A 38 -3.210 0.301 -7.282 1.00 0.47 H new ATOM 0 HB ILE A 38 -2.717 -2.170 -8.038 1.00 0.50 H new ATOM 0 HG12 ILE A 38 -3.246 -2.225 -5.191 1.00 0.68 H new ATOM 0 HG13 ILE A 38 -4.090 -0.884 -5.940 1.00 0.68 H new ATOM 0 HG21 ILE A 38 -1.340 -3.345 -6.371 1.00 0.48 H new ATOM 0 HG22 ILE A 38 -0.383 -2.206 -7.349 1.00 0.48 H new ATOM 0 HG23 ILE A 38 -0.846 -1.779 -5.684 1.00 0.48 H new ATOM 0 HD11 ILE A 38 -5.474 -2.935 -6.005 1.00 0.60 H new ATOM 0 HD12 ILE A 38 -5.043 -2.423 -7.654 1.00 0.60 H new ATOM 0 HD13 ILE A 38 -4.187 -3.785 -6.894 1.00 0.60 H new ATOM 562 N ALA A 39 -1.793 1.178 -5.490 1.00 0.45 N ATOM 563 CA ALA A 39 -0.969 1.885 -4.526 1.00 0.42 C ATOM 564 C ALA A 39 -0.314 0.874 -3.582 1.00 0.39 C ATOM 565 O ALA A 39 -1.005 0.101 -2.920 1.00 0.52 O ATOM 566 CB ALA A 39 -1.823 2.912 -3.779 1.00 0.49 C ATOM 0 H ALA A 39 -2.797 1.235 -5.316 1.00 0.45 H new ATOM 0 HA ALA A 39 -0.171 2.430 -5.030 1.00 0.42 H new ATOM 0 HB1 ALA A 39 -1.204 3.443 -3.055 1.00 0.49 H new ATOM 0 HB2 ALA A 39 -2.241 3.624 -4.490 1.00 0.49 H new ATOM 0 HB3 ALA A 39 -2.633 2.402 -3.258 1.00 0.49 H new ATOM 572 N SER A 40 1.010 0.914 -3.549 1.00 0.53 N ATOM 573 CA SER A 40 1.764 0.011 -2.697 1.00 0.56 C ATOM 574 C SER A 40 3.259 0.323 -2.799 1.00 0.38 C ATOM 575 O SER A 40 3.667 1.174 -3.586 1.00 0.59 O ATOM 576 CB SER A 40 1.500 -1.449 -3.071 1.00 0.79 C ATOM 577 OG SER A 40 0.264 -1.921 -2.541 1.00 1.35 O ATOM 0 H SER A 40 1.579 1.558 -4.099 1.00 0.53 H new ATOM 0 HA SER A 40 1.437 0.159 -1.668 1.00 0.56 H new ATOM 0 HB2 SER A 40 1.491 -1.549 -4.156 1.00 0.79 H new ATOM 0 HB3 SER A 40 2.315 -2.071 -2.700 1.00 0.79 H new ATOM 0 HG SER A 40 -0.298 -1.158 -2.293 1.00 1.35 H new ATOM 583 N SER A 41 4.034 -0.385 -1.990 1.00 0.44 N ATOM 584 CA SER A 41 5.475 -0.194 -1.979 1.00 0.52 C ATOM 585 C SER A 41 6.070 -0.616 -3.324 1.00 0.92 C ATOM 586 O SER A 41 5.929 -1.766 -3.736 1.00 1.76 O ATOM 587 CB SER A 41 6.126 -0.983 -0.841 1.00 1.17 C ATOM 588 OG SER A 41 5.597 -0.620 0.431 1.00 1.76 O ATOM 0 H SER A 41 3.692 -1.091 -1.338 1.00 0.44 H new ATOM 0 HA SER A 41 5.678 0.864 -1.815 1.00 0.52 H new ATOM 0 HB2 SER A 41 5.974 -2.050 -1.006 1.00 1.17 H new ATOM 0 HB3 SER A 41 7.202 -0.810 -0.849 1.00 1.17 H new ATOM 0 HG SER A 41 6.037 -1.147 1.131 1.00 1.76 H new ATOM 594 N PRO A 42 6.737 0.364 -3.990 1.00 0.88 N ATOM 595 CA PRO A 42 7.353 0.107 -5.280 1.00 1.44 C ATOM 596 C PRO A 42 8.638 -0.710 -5.121 1.00 1.25 C ATOM 597 O PRO A 42 8.812 -1.733 -5.781 1.00 2.13 O ATOM 598 CB PRO A 42 7.594 1.481 -5.883 1.00 1.93 C ATOM 599 CG PRO A 42 7.534 2.461 -4.722 1.00 1.96 C ATOM 600 CD PRO A 42 6.924 1.738 -3.532 1.00 1.32 C ATOM 0 HA PRO A 42 6.722 -0.495 -5.934 1.00 1.44 H new ATOM 0 HB2 PRO A 42 8.562 1.525 -6.381 1.00 1.93 H new ATOM 0 HB3 PRO A 42 6.839 1.717 -6.633 1.00 1.93 H new ATOM 0 HG2 PRO A 42 8.532 2.824 -4.477 1.00 1.96 H new ATOM 0 HG3 PRO A 42 6.934 3.332 -4.988 1.00 1.96 H new ATOM 0 HD2 PRO A 42 7.581 1.780 -2.664 1.00 1.32 H new ATOM 0 HD3 PRO A 42 5.977 2.190 -3.237 1.00 1.32 H new ATOM 608 N ARG A 43 9.503 -0.226 -4.242 1.00 0.79 N ATOM 609 CA ARG A 43 10.767 -0.897 -3.989 1.00 1.49 C ATOM 610 C ARG A 43 11.126 -0.809 -2.505 1.00 1.70 C ATOM 611 O ARG A 43 12.257 -1.102 -2.117 1.00 3.02 O ATOM 612 CB ARG A 43 11.895 -0.281 -4.818 1.00 1.93 C ATOM 613 CG ARG A 43 11.660 -0.502 -6.314 1.00 1.91 C ATOM 614 CD ARG A 43 12.821 0.056 -7.140 1.00 1.60 C ATOM 615 NE ARG A 43 12.494 -0.010 -8.582 1.00 2.50 N ATOM 616 CZ ARG A 43 11.698 0.865 -9.212 1.00 3.42 C ATOM 617 NH1 ARG A 43 11.142 1.876 -8.531 1.00 4.14 N ATOM 618 NH2 ARG A 43 11.457 0.726 -10.523 1.00 4.65 N ATOM 0 H ARG A 43 9.354 0.623 -3.696 1.00 0.79 H new ATOM 0 HA ARG A 43 10.651 -1.942 -4.277 1.00 1.49 H new ATOM 0 HB2 ARG A 43 11.962 0.787 -4.611 1.00 1.93 H new ATOM 0 HB3 ARG A 43 12.848 -0.723 -4.527 1.00 1.93 H new ATOM 0 HG2 ARG A 43 11.546 -1.567 -6.514 1.00 1.91 H new ATOM 0 HG3 ARG A 43 10.730 -0.019 -6.615 1.00 1.91 H new ATOM 0 HD2 ARG A 43 13.021 1.088 -6.851 1.00 1.60 H new ATOM 0 HD3 ARG A 43 13.728 -0.513 -6.938 1.00 1.60 H new ATOM 0 HE ARG A 43 12.900 -0.768 -9.130 1.00 2.50 H new ATOM 0 HH11 ARG A 43 11.325 1.980 -7.533 1.00 4.14 H new ATOM 0 HH12 ARG A 43 10.536 2.542 -9.011 1.00 4.14 H new ATOM 0 HH21 ARG A 43 11.879 -0.045 -11.040 1.00 4.65 H new ATOM 0 HH22 ARG A 43 10.851 1.391 -11.004 1.00 4.65 H new ATOM 632 N THR A 44 10.144 -0.402 -1.713 1.00 1.02 N ATOM 633 CA THR A 44 10.344 -0.270 -0.281 1.00 1.00 C ATOM 634 C THR A 44 11.690 0.395 0.012 1.00 1.01 C ATOM 635 O THR A 44 12.252 0.219 1.092 1.00 1.08 O ATOM 636 CB THR A 44 10.203 -1.659 0.346 1.00 1.16 C ATOM 637 OG1 THR A 44 8.885 -2.068 -0.010 1.00 1.36 O ATOM 638 CG2 THR A 44 10.179 -1.612 1.875 1.00 1.34 C ATOM 0 H THR A 44 9.208 -0.159 -2.037 1.00 1.02 H new ATOM 0 HA THR A 44 9.592 0.382 0.164 1.00 1.00 H new ATOM 0 HB THR A 44 11.027 -2.292 0.016 1.00 1.16 H new ATOM 0 HG1 THR A 44 8.710 -2.960 0.355 1.00 1.36 H new ATOM 0 HG21 THR A 44 10.077 -2.623 2.269 1.00 1.34 H new ATOM 0 HG22 THR A 44 11.107 -1.172 2.240 1.00 1.34 H new ATOM 0 HG23 THR A 44 9.335 -1.007 2.207 1.00 1.34 H new ATOM 646 N GLU A 45 12.169 1.146 -0.969 1.00 1.20 N ATOM 647 CA GLU A 45 13.439 1.838 -0.830 1.00 1.47 C ATOM 648 C GLU A 45 13.450 2.673 0.452 1.00 1.41 C ATOM 649 O GLU A 45 14.495 2.836 1.080 1.00 1.52 O ATOM 650 CB GLU A 45 13.724 2.709 -2.055 1.00 1.87 C ATOM 651 CG GLU A 45 12.623 3.751 -2.257 1.00 2.19 C ATOM 652 CD GLU A 45 13.096 4.878 -3.178 1.00 2.68 C ATOM 653 OE1 GLU A 45 13.951 5.664 -2.718 1.00 2.61 O ATOM 654 OE2 GLU A 45 12.590 4.928 -4.319 1.00 3.85 O ATOM 0 H GLU A 45 11.700 1.290 -1.863 1.00 1.20 H new ATOM 0 HA GLU A 45 14.232 1.093 -0.762 1.00 1.47 H new ATOM 0 HB2 GLU A 45 14.685 3.209 -1.934 1.00 1.87 H new ATOM 0 HB3 GLU A 45 13.801 2.080 -2.942 1.00 1.87 H new ATOM 0 HG2 GLU A 45 11.740 3.274 -2.683 1.00 2.19 H new ATOM 0 HG3 GLU A 45 12.327 4.165 -1.293 1.00 2.19 H new ATOM 661 N ASP A 46 12.278 3.181 0.800 1.00 1.32 N ATOM 662 CA ASP A 46 12.140 3.996 1.995 1.00 1.38 C ATOM 663 C ASP A 46 11.521 3.153 3.113 1.00 1.17 C ATOM 664 O ASP A 46 11.513 1.926 3.038 1.00 2.15 O ATOM 665 CB ASP A 46 11.223 5.194 1.742 1.00 1.94 C ATOM 666 CG ASP A 46 11.876 6.562 1.945 1.00 2.53 C ATOM 667 OD1 ASP A 46 12.701 6.931 1.082 1.00 2.80 O ATOM 668 OD2 ASP A 46 11.536 7.209 2.960 1.00 3.67 O ATOM 0 H ASP A 46 11.414 3.044 0.275 1.00 1.32 H new ATOM 0 HA ASP A 46 13.131 4.354 2.276 1.00 1.38 H new ATOM 0 HB2 ASP A 46 10.847 5.135 0.720 1.00 1.94 H new ATOM 0 HB3 ASP A 46 10.360 5.118 2.404 1.00 1.94 H new ATOM 673 N CYS A 47 11.018 3.847 4.123 1.00 1.24 N ATOM 674 CA CYS A 47 10.397 3.178 5.255 1.00 0.94 C ATOM 675 C CYS A 47 11.506 2.595 6.133 1.00 1.01 C ATOM 676 O CYS A 47 12.447 1.985 5.629 1.00 1.32 O ATOM 677 CB CYS A 47 9.404 2.105 4.803 1.00 0.97 C ATOM 678 SG CYS A 47 8.398 1.377 6.147 1.00 1.07 S ATOM 0 H CYS A 47 11.027 4.865 4.182 1.00 1.24 H new ATOM 0 HA CYS A 47 9.816 3.897 5.833 1.00 0.94 H new ATOM 0 HB2 CYS A 47 8.734 2.539 4.061 1.00 0.97 H new ATOM 0 HB3 CYS A 47 9.955 1.306 4.307 1.00 0.97 H new ATOM 683 N VAL A 48 11.357 2.804 7.434 1.00 1.22 N ATOM 684 CA VAL A 48 12.335 2.307 8.388 1.00 1.59 C ATOM 685 C VAL A 48 11.625 1.941 9.693 1.00 1.45 C ATOM 686 O VAL A 48 12.113 2.253 10.778 1.00 1.82 O ATOM 687 CB VAL A 48 13.447 3.338 8.582 1.00 2.06 C ATOM 688 CG1 VAL A 48 12.887 4.657 9.115 1.00 2.39 C ATOM 689 CG2 VAL A 48 14.543 2.795 9.502 1.00 2.97 C ATOM 0 H VAL A 48 10.575 3.310 7.849 1.00 1.22 H new ATOM 0 HA VAL A 48 12.812 1.402 8.011 1.00 1.59 H new ATOM 0 HB VAL A 48 13.894 3.535 7.608 1.00 2.06 H new ATOM 0 HG11 VAL A 48 13.700 5.372 9.244 1.00 2.39 H new ATOM 0 HG12 VAL A 48 12.161 5.057 8.407 1.00 2.39 H new ATOM 0 HG13 VAL A 48 12.401 4.484 10.075 1.00 2.39 H new ATOM 0 HG21 VAL A 48 15.322 3.548 9.624 1.00 2.97 H new ATOM 0 HG22 VAL A 48 14.115 2.555 10.475 1.00 2.97 H new ATOM 0 HG23 VAL A 48 14.974 1.895 9.063 1.00 2.97 H new ATOM 699 N GLY A 49 10.484 1.283 9.545 1.00 1.35 N ATOM 700 CA GLY A 49 9.703 0.870 10.698 1.00 1.59 C ATOM 701 C GLY A 49 9.058 2.078 11.384 1.00 1.28 C ATOM 702 O GLY A 49 9.516 2.514 12.439 1.00 1.25 O ATOM 0 H GLY A 49 10.082 1.026 8.644 1.00 1.35 H new ATOM 0 HA2 GLY A 49 8.929 0.169 10.386 1.00 1.59 H new ATOM 0 HA3 GLY A 49 10.343 0.344 11.406 1.00 1.59 H new ATOM 706 N CYS A 50 8.007 2.584 10.757 1.00 1.35 N ATOM 707 CA CYS A 50 7.296 3.731 11.294 1.00 1.32 C ATOM 708 C CYS A 50 5.808 3.381 11.371 1.00 1.61 C ATOM 709 O CYS A 50 5.171 3.132 10.349 1.00 2.44 O ATOM 710 CB CYS A 50 7.542 4.990 10.459 1.00 1.23 C ATOM 711 SG CYS A 50 6.046 5.700 9.682 1.00 1.11 S ATOM 0 H CYS A 50 7.630 2.220 9.882 1.00 1.35 H new ATOM 0 HA CYS A 50 7.668 3.957 12.293 1.00 1.32 H new ATOM 0 HB2 CYS A 50 7.998 5.748 11.096 1.00 1.23 H new ATOM 0 HB3 CYS A 50 8.264 4.755 9.677 1.00 1.23 H new ATOM 716 N LYS A 51 5.299 3.372 12.594 1.00 1.86 N ATOM 717 CA LYS A 51 3.898 3.057 12.819 1.00 2.11 C ATOM 718 C LYS A 51 3.037 4.244 12.385 1.00 1.45 C ATOM 719 O LYS A 51 2.515 4.976 13.223 1.00 2.05 O ATOM 720 CB LYS A 51 3.672 2.631 14.272 1.00 3.01 C ATOM 721 CG LYS A 51 2.201 2.287 14.519 1.00 3.83 C ATOM 722 CD LYS A 51 1.899 2.221 16.018 1.00 4.63 C ATOM 723 CE LYS A 51 0.416 2.483 16.289 1.00 5.79 C ATOM 724 NZ LYS A 51 -0.120 1.487 17.243 1.00 7.00 N ATOM 0 H LYS A 51 5.831 3.578 13.439 1.00 1.86 H new ATOM 0 HA LYS A 51 3.596 2.205 12.210 1.00 2.11 H new ATOM 0 HB2 LYS A 51 4.295 1.767 14.503 1.00 3.01 H new ATOM 0 HB3 LYS A 51 3.979 3.434 14.942 1.00 3.01 H new ATOM 0 HG2 LYS A 51 1.564 3.036 14.048 1.00 3.83 H new ATOM 0 HG3 LYS A 51 1.964 1.330 14.054 1.00 3.83 H new ATOM 0 HD2 LYS A 51 2.176 1.241 16.406 1.00 4.63 H new ATOM 0 HD3 LYS A 51 2.505 2.956 16.548 1.00 4.63 H new ATOM 0 HE2 LYS A 51 0.286 3.488 16.691 1.00 5.79 H new ATOM 0 HE3 LYS A 51 -0.144 2.439 15.355 1.00 5.79 H new ATOM 0 HZ1 LYS A 51 -1.127 1.679 17.416 1.00 7.00 H new ATOM 0 HZ2 LYS A 51 -0.013 0.532 16.845 1.00 7.00 H new ATOM 0 HZ3 LYS A 51 0.403 1.549 18.140 1.00 7.00 H new ATOM 738 N ARG A 52 2.914 4.396 11.074 1.00 0.93 N ATOM 739 CA ARG A 52 2.123 5.481 10.517 1.00 1.12 C ATOM 740 C ARG A 52 1.382 5.010 9.265 1.00 1.17 C ATOM 741 O ARG A 52 1.383 5.696 8.244 1.00 2.54 O ATOM 742 CB ARG A 52 3.007 6.678 10.160 1.00 1.95 C ATOM 743 CG ARG A 52 2.189 7.971 10.124 1.00 2.62 C ATOM 744 CD ARG A 52 2.028 8.556 11.528 1.00 2.91 C ATOM 745 NE ARG A 52 0.689 9.173 11.668 1.00 3.64 N ATOM 746 CZ ARG A 52 0.173 9.589 12.832 1.00 4.13 C ATOM 747 NH1 ARG A 52 0.879 9.460 13.963 1.00 4.41 N ATOM 748 NH2 ARG A 52 -1.050 10.137 12.865 1.00 5.12 N ATOM 0 H ARG A 52 3.349 3.786 10.382 1.00 0.93 H new ATOM 0 HA ARG A 52 1.402 5.789 11.274 1.00 1.12 H new ATOM 0 HB2 ARG A 52 3.811 6.772 10.890 1.00 1.95 H new ATOM 0 HB3 ARG A 52 3.475 6.512 9.190 1.00 1.95 H new ATOM 0 HG2 ARG A 52 2.680 8.698 9.477 1.00 2.62 H new ATOM 0 HG3 ARG A 52 1.207 7.773 9.694 1.00 2.62 H new ATOM 0 HD2 ARG A 52 2.156 7.772 12.275 1.00 2.91 H new ATOM 0 HD3 ARG A 52 2.802 9.301 11.712 1.00 2.91 H new ATOM 0 HE ARG A 52 0.125 9.288 10.826 1.00 3.64 H new ATOM 0 HH11 ARG A 52 1.810 9.045 13.938 1.00 4.41 H new ATOM 0 HH12 ARG A 52 0.485 9.777 14.849 1.00 4.41 H new ATOM 0 HH21 ARG A 52 -1.587 10.237 12.004 1.00 5.12 H new ATOM 0 HH22 ARG A 52 -1.443 10.454 13.751 1.00 5.12 H new ATOM 762 N CYS A 53 0.767 3.842 9.384 1.00 1.09 N ATOM 763 CA CYS A 53 0.024 3.272 8.273 1.00 0.89 C ATOM 764 C CYS A 53 -0.692 2.013 8.770 1.00 1.00 C ATOM 765 O CYS A 53 -0.453 0.918 8.262 1.00 2.03 O ATOM 766 CB CYS A 53 0.931 2.977 7.076 1.00 0.76 C ATOM 767 SG CYS A 53 2.102 1.594 7.323 1.00 0.98 S ATOM 0 H CYS A 53 0.768 3.275 10.232 1.00 1.09 H new ATOM 0 HA CYS A 53 -0.713 3.993 7.918 1.00 0.89 H new ATOM 0 HB2 CYS A 53 0.306 2.755 6.211 1.00 0.76 H new ATOM 0 HB3 CYS A 53 1.498 3.877 6.838 1.00 0.76 H new ATOM 772 N GLU A 54 -1.553 2.211 9.757 1.00 1.37 N ATOM 773 CA GLU A 54 -2.303 1.106 10.328 1.00 1.36 C ATOM 774 C GLU A 54 -3.598 0.883 9.544 1.00 1.26 C ATOM 775 O GLU A 54 -4.566 0.343 10.078 1.00 1.72 O ATOM 776 CB GLU A 54 -2.595 1.349 11.810 1.00 1.70 C ATOM 777 CG GLU A 54 -1.695 0.484 12.695 1.00 2.06 C ATOM 778 CD GLU A 54 -2.050 0.656 14.173 1.00 2.57 C ATOM 779 OE1 GLU A 54 -2.297 1.816 14.565 1.00 3.03 O ATOM 780 OE2 GLU A 54 -2.067 -0.377 14.877 1.00 3.44 O ATOM 0 H GLU A 54 -1.748 3.120 10.176 1.00 1.37 H new ATOM 0 HA GLU A 54 -1.696 0.204 10.254 1.00 1.36 H new ATOM 0 HB2 GLU A 54 -2.441 2.402 12.047 1.00 1.70 H new ATOM 0 HB3 GLU A 54 -3.641 1.125 12.020 1.00 1.70 H new ATOM 0 HG2 GLU A 54 -1.799 -0.563 12.412 1.00 2.06 H new ATOM 0 HG3 GLU A 54 -0.652 0.755 12.534 1.00 2.06 H new ATOM 787 N THR A 55 -3.575 1.312 8.291 1.00 0.98 N ATOM 788 CA THR A 55 -4.735 1.166 7.428 1.00 0.92 C ATOM 789 C THR A 55 -4.404 0.265 6.236 1.00 0.92 C ATOM 790 O THR A 55 -4.696 0.610 5.092 1.00 1.87 O ATOM 791 CB THR A 55 -5.200 2.565 7.021 1.00 1.06 C ATOM 792 OG1 THR A 55 -4.296 2.945 5.987 1.00 2.26 O ATOM 793 CG2 THR A 55 -4.967 3.603 8.121 1.00 1.85 C ATOM 0 H THR A 55 -2.771 1.761 7.852 1.00 0.98 H new ATOM 0 HA THR A 55 -5.556 0.673 7.949 1.00 0.92 H new ATOM 0 HB THR A 55 -6.260 2.536 6.769 1.00 1.06 H new ATOM 0 HG1 THR A 55 -4.230 2.222 5.328 1.00 2.26 H new ATOM 0 HG21 THR A 55 -5.315 4.578 7.780 1.00 1.85 H new ATOM 0 HG22 THR A 55 -5.517 3.314 9.016 1.00 1.85 H new ATOM 0 HG23 THR A 55 -3.903 3.657 8.351 1.00 1.85 H new ATOM 801 N ALA A 56 -3.799 -0.872 6.546 1.00 1.27 N ATOM 802 CA ALA A 56 -3.425 -1.825 5.514 1.00 1.42 C ATOM 803 C ALA A 56 -4.689 -2.434 4.906 1.00 1.56 C ATOM 804 O ALA A 56 -4.889 -3.646 4.966 1.00 3.23 O ATOM 805 CB ALA A 56 -2.497 -2.885 6.111 1.00 1.65 C ATOM 0 H ALA A 56 -3.558 -1.155 7.496 1.00 1.27 H new ATOM 0 HA ALA A 56 -2.880 -1.328 4.712 1.00 1.42 H new ATOM 0 HB1 ALA A 56 -2.216 -3.600 5.338 1.00 1.65 H new ATOM 0 HB2 ALA A 56 -1.601 -2.405 6.504 1.00 1.65 H new ATOM 0 HB3 ALA A 56 -3.012 -3.407 6.918 1.00 1.65 H new ATOM 811 N CYS A 57 -5.509 -1.565 4.334 1.00 0.79 N ATOM 812 CA CYS A 57 -6.749 -2.003 3.714 1.00 0.71 C ATOM 813 C CYS A 57 -7.609 -2.678 4.784 1.00 1.04 C ATOM 814 O CYS A 57 -7.171 -2.848 5.921 1.00 1.60 O ATOM 815 CB CYS A 57 -6.491 -2.928 2.523 1.00 0.51 C ATOM 816 SG CYS A 57 -7.110 -2.302 0.918 1.00 0.65 S ATOM 0 H CYS A 57 -5.340 -0.560 4.287 1.00 0.79 H new ATOM 0 HA CYS A 57 -7.281 -1.141 3.312 1.00 0.71 H new ATOM 0 HB2 CYS A 57 -5.418 -3.100 2.440 1.00 0.51 H new ATOM 0 HB3 CYS A 57 -6.955 -3.894 2.724 1.00 0.51 H new ATOM 821 N PRO A 58 -8.849 -3.054 4.373 1.00 1.17 N ATOM 822 CA PRO A 58 -9.774 -3.707 5.284 1.00 1.50 C ATOM 823 C PRO A 58 -9.373 -5.164 5.521 1.00 1.24 C ATOM 824 O PRO A 58 -10.028 -5.876 6.280 1.00 2.21 O ATOM 825 CB PRO A 58 -11.138 -3.566 4.628 1.00 2.14 C ATOM 826 CG PRO A 58 -10.866 -3.254 3.165 1.00 2.29 C ATOM 827 CD PRO A 58 -9.402 -2.869 3.034 1.00 1.63 C ATOM 0 HA PRO A 58 -9.775 -3.256 6.276 1.00 1.50 H new ATOM 0 HB2 PRO A 58 -11.718 -4.483 4.731 1.00 2.14 H new ATOM 0 HB3 PRO A 58 -11.716 -2.770 5.096 1.00 2.14 H new ATOM 0 HG2 PRO A 58 -11.090 -4.120 2.542 1.00 2.29 H new ATOM 0 HG3 PRO A 58 -11.506 -2.441 2.823 1.00 2.29 H new ATOM 0 HD2 PRO A 58 -8.891 -3.497 2.304 1.00 1.63 H new ATOM 0 HD3 PRO A 58 -9.292 -1.838 2.699 1.00 1.63 H new ATOM 835 N THR A 59 -8.299 -5.565 4.858 1.00 1.66 N ATOM 836 CA THR A 59 -7.802 -6.924 4.988 1.00 1.85 C ATOM 837 C THR A 59 -8.536 -7.854 4.019 1.00 1.53 C ATOM 838 O THR A 59 -8.069 -8.958 3.740 1.00 2.46 O ATOM 839 CB THR A 59 -7.941 -7.340 6.453 1.00 2.53 C ATOM 840 OG1 THR A 59 -7.672 -6.145 7.181 1.00 3.17 O ATOM 841 CG2 THR A 59 -6.837 -8.302 6.896 1.00 3.58 C ATOM 0 H THR A 59 -7.758 -4.972 4.228 1.00 1.66 H new ATOM 0 HA THR A 59 -6.748 -6.988 4.716 1.00 1.85 H new ATOM 0 HB THR A 59 -8.913 -7.808 6.606 1.00 2.53 H new ATOM 0 HG1 THR A 59 -7.742 -6.324 8.142 1.00 3.17 H new ATOM 0 HG21 THR A 59 -6.983 -8.566 7.944 1.00 3.58 H new ATOM 0 HG22 THR A 59 -6.875 -9.205 6.286 1.00 3.58 H new ATOM 0 HG23 THR A 59 -5.866 -7.822 6.774 1.00 3.58 H new ATOM 849 N ASP A 60 -9.670 -7.374 3.532 1.00 1.25 N ATOM 850 CA ASP A 60 -10.473 -8.147 2.601 1.00 1.37 C ATOM 851 C ASP A 60 -9.580 -8.661 1.470 1.00 1.12 C ATOM 852 O ASP A 60 -9.873 -9.688 0.861 1.00 1.35 O ATOM 853 CB ASP A 60 -11.577 -7.290 1.981 1.00 1.79 C ATOM 854 CG ASP A 60 -12.992 -7.853 2.127 1.00 2.70 C ATOM 855 OD1 ASP A 60 -13.524 -7.764 3.254 1.00 3.87 O ATOM 856 OD2 ASP A 60 -13.510 -8.360 1.108 1.00 3.13 O ATOM 0 H ASP A 60 -10.052 -6.458 3.765 1.00 1.25 H new ATOM 0 HA ASP A 60 -10.925 -8.973 3.150 1.00 1.37 H new ATOM 0 HB2 ASP A 60 -11.547 -6.300 2.437 1.00 1.79 H new ATOM 0 HB3 ASP A 60 -11.362 -7.159 0.920 1.00 1.79 H new ATOM 861 N PHE A 61 -8.509 -7.921 1.222 1.00 1.05 N ATOM 862 CA PHE A 61 -7.572 -8.288 0.174 1.00 1.36 C ATOM 863 C PHE A 61 -6.391 -9.077 0.746 1.00 1.48 C ATOM 864 O PHE A 61 -6.299 -10.289 0.557 1.00 2.00 O ATOM 865 CB PHE A 61 -7.052 -6.986 -0.437 1.00 1.39 C ATOM 866 CG PHE A 61 -7.577 -6.706 -1.846 1.00 1.70 C ATOM 867 CD1 PHE A 61 -7.295 -7.566 -2.861 1.00 1.77 C ATOM 868 CD2 PHE A 61 -8.328 -5.598 -2.084 1.00 3.28 C ATOM 869 CE1 PHE A 61 -7.782 -7.306 -4.169 1.00 2.06 C ATOM 870 CE2 PHE A 61 -8.817 -5.338 -3.392 1.00 3.65 C ATOM 871 CZ PHE A 61 -8.534 -6.198 -4.406 1.00 2.54 C ATOM 0 H PHE A 61 -8.269 -7.069 1.729 1.00 1.05 H new ATOM 0 HA PHE A 61 -8.069 -8.915 -0.567 1.00 1.36 H new ATOM 0 HB2 PHE A 61 -7.327 -6.156 0.214 1.00 1.39 H new ATOM 0 HB3 PHE A 61 -5.963 -7.020 -0.466 1.00 1.39 H new ATOM 0 HD1 PHE A 61 -6.700 -8.447 -2.672 1.00 1.77 H new ATOM 0 HD2 PHE A 61 -8.553 -4.915 -1.278 1.00 3.28 H new ATOM 0 HE1 PHE A 61 -7.555 -7.988 -4.975 1.00 2.06 H new ATOM 0 HE2 PHE A 61 -9.413 -4.458 -3.581 1.00 3.65 H new ATOM 0 HZ PHE A 61 -8.907 -6.001 -5.400 1.00 2.54 H new ATOM 881 N LEU A 62 -5.518 -8.357 1.434 1.00 1.25 N ATOM 882 CA LEU A 62 -4.347 -8.974 2.035 1.00 1.61 C ATOM 883 C LEU A 62 -4.744 -9.626 3.361 1.00 1.34 C ATOM 884 O LEU A 62 -5.412 -9.007 4.187 1.00 1.87 O ATOM 885 CB LEU A 62 -3.213 -7.955 2.166 1.00 2.45 C ATOM 886 CG LEU A 62 -2.991 -7.375 3.564 1.00 1.87 C ATOM 887 CD1 LEU A 62 -1.577 -6.806 3.703 1.00 3.27 C ATOM 888 CD2 LEU A 62 -4.063 -6.338 3.906 1.00 2.00 C ATOM 0 H LEU A 62 -5.598 -7.352 1.589 1.00 1.25 H new ATOM 0 HA LEU A 62 -3.961 -9.766 1.393 1.00 1.61 H new ATOM 0 HB2 LEU A 62 -2.287 -8.428 1.839 1.00 2.45 H new ATOM 0 HB3 LEU A 62 -3.410 -7.131 1.480 1.00 2.45 H new ATOM 0 HG LEU A 62 -3.085 -8.184 4.288 1.00 1.87 H new ATOM 0 HD11 LEU A 62 -1.445 -6.400 4.706 1.00 3.27 H new ATOM 0 HD12 LEU A 62 -0.848 -7.598 3.533 1.00 3.27 H new ATOM 0 HD13 LEU A 62 -1.430 -6.014 2.969 1.00 3.27 H new ATOM 0 HD21 LEU A 62 -3.881 -5.942 4.905 1.00 2.00 H new ATOM 0 HD22 LEU A 62 -4.027 -5.525 3.181 1.00 2.00 H new ATOM 0 HD23 LEU A 62 -5.046 -6.807 3.875 1.00 2.00 H new ATOM 900 N SER A 63 -4.315 -10.869 3.522 1.00 1.62 N ATOM 901 CA SER A 63 -4.617 -11.614 4.733 1.00 1.95 C ATOM 902 C SER A 63 -3.958 -10.941 5.939 1.00 2.39 C ATOM 903 O SER A 63 -4.604 -10.184 6.663 1.00 3.90 O ATOM 904 CB SER A 63 -4.154 -13.067 4.617 1.00 2.67 C ATOM 905 OG SER A 63 -5.249 -13.978 4.621 1.00 3.47 O ATOM 0 H SER A 63 -3.761 -11.379 2.834 1.00 1.62 H new ATOM 0 HA SER A 63 -5.698 -11.617 4.872 1.00 1.95 H new ATOM 0 HB2 SER A 63 -3.581 -13.193 3.698 1.00 2.67 H new ATOM 0 HB3 SER A 63 -3.484 -13.301 5.445 1.00 2.67 H new ATOM 0 HG SER A 63 -4.912 -14.895 4.544 1.00 3.47 H new ATOM 911 N ILE A 64 -2.679 -11.240 6.118 1.00 2.12 N ATOM 912 CA ILE A 64 -1.925 -10.674 7.223 1.00 3.37 C ATOM 913 C ILE A 64 -0.458 -11.089 7.099 1.00 2.57 C ATOM 914 O ILE A 64 -0.158 -12.229 6.750 1.00 2.33 O ATOM 915 CB ILE A 64 -2.562 -11.060 8.560 1.00 5.11 C ATOM 916 CG1 ILE A 64 -2.179 -10.064 9.656 1.00 6.88 C ATOM 917 CG2 ILE A 64 -2.207 -12.498 8.941 1.00 5.79 C ATOM 918 CD1 ILE A 64 -3.424 -9.502 10.347 1.00 8.34 C ATOM 0 H ILE A 64 -2.146 -11.867 5.516 1.00 2.12 H new ATOM 0 HA ILE A 64 -1.953 -9.585 7.185 1.00 3.37 H new ATOM 0 HB ILE A 64 -3.645 -11.015 8.449 1.00 5.11 H new ATOM 0 HG12 ILE A 64 -1.541 -10.555 10.391 1.00 6.88 H new ATOM 0 HG13 ILE A 64 -1.599 -9.248 9.224 1.00 6.88 H new ATOM 0 HG21 ILE A 64 -2.672 -12.747 9.895 1.00 5.79 H new ATOM 0 HG22 ILE A 64 -2.571 -13.179 8.171 1.00 5.79 H new ATOM 0 HG23 ILE A 64 -1.125 -12.595 9.029 1.00 5.79 H new ATOM 0 HD11 ILE A 64 -3.123 -8.797 11.122 1.00 8.34 H new ATOM 0 HD12 ILE A 64 -4.048 -8.991 9.614 1.00 8.34 H new ATOM 0 HD13 ILE A 64 -3.989 -10.318 10.799 1.00 8.34 H new ATOM 930 N ARG A 65 0.419 -10.139 7.391 1.00 2.61 N ATOM 931 CA ARG A 65 1.848 -10.391 7.316 1.00 2.02 C ATOM 932 C ARG A 65 2.559 -9.778 8.523 1.00 2.13 C ATOM 933 O ARG A 65 1.917 -9.198 9.398 1.00 3.33 O ATOM 934 CB ARG A 65 2.444 -9.810 6.032 1.00 1.87 C ATOM 935 CG ARG A 65 2.562 -10.883 4.948 1.00 2.00 C ATOM 936 CD ARG A 65 4.028 -11.204 4.651 1.00 2.12 C ATOM 937 NE ARG A 65 4.387 -12.517 5.232 1.00 2.67 N ATOM 938 CZ ARG A 65 5.401 -13.278 4.799 1.00 2.98 C ATOM 939 NH1 ARG A 65 6.164 -12.862 3.780 1.00 3.33 N ATOM 940 NH2 ARG A 65 5.653 -14.456 5.386 1.00 3.78 N ATOM 0 H ARG A 65 0.167 -9.194 7.680 1.00 2.61 H new ATOM 0 HA ARG A 65 1.994 -11.471 7.314 1.00 2.02 H new ATOM 0 HB2 ARG A 65 1.818 -8.993 5.673 1.00 1.87 H new ATOM 0 HB3 ARG A 65 3.428 -9.390 6.241 1.00 1.87 H new ATOM 0 HG2 ARG A 65 2.046 -11.788 5.269 1.00 2.00 H new ATOM 0 HG3 ARG A 65 2.069 -10.541 4.038 1.00 2.00 H new ATOM 0 HD2 ARG A 65 4.195 -11.216 3.574 1.00 2.12 H new ATOM 0 HD3 ARG A 65 4.670 -10.426 5.065 1.00 2.12 H new ATOM 0 HE ARG A 65 3.827 -12.864 6.011 1.00 2.67 H new ATOM 0 HH11 ARG A 65 5.973 -11.965 3.333 1.00 3.33 H new ATOM 0 HH12 ARG A 65 6.936 -13.442 3.451 1.00 3.33 H new ATOM 0 HH21 ARG A 65 5.073 -14.773 6.163 1.00 3.78 H new ATOM 0 HH22 ARG A 65 6.425 -15.035 5.056 1.00 3.78 H new ATOM 954 N VAL A 66 3.875 -9.925 8.533 1.00 2.23 N ATOM 955 CA VAL A 66 4.681 -9.392 9.619 1.00 2.83 C ATOM 956 C VAL A 66 5.733 -8.438 9.048 1.00 2.79 C ATOM 957 O VAL A 66 6.892 -8.812 8.886 1.00 3.42 O ATOM 958 CB VAL A 66 5.291 -10.538 10.429 1.00 3.78 C ATOM 959 CG1 VAL A 66 6.009 -11.534 9.515 1.00 4.88 C ATOM 960 CG2 VAL A 66 6.235 -10.004 11.508 1.00 5.67 C ATOM 0 H VAL A 66 4.404 -10.406 7.806 1.00 2.23 H new ATOM 0 HA VAL A 66 4.061 -8.818 10.308 1.00 2.83 H new ATOM 0 HB VAL A 66 4.478 -11.067 10.927 1.00 3.78 H new ATOM 0 HG11 VAL A 66 6.433 -12.338 10.116 1.00 4.88 H new ATOM 0 HG12 VAL A 66 5.298 -11.950 8.801 1.00 4.88 H new ATOM 0 HG13 VAL A 66 6.807 -11.023 8.976 1.00 4.88 H new ATOM 0 HG21 VAL A 66 6.655 -10.839 12.069 1.00 5.67 H new ATOM 0 HG22 VAL A 66 7.041 -9.440 11.039 1.00 5.67 H new ATOM 0 HG23 VAL A 66 5.682 -9.353 12.185 1.00 5.67 H new ATOM 970 N TYR A 67 5.287 -7.224 8.757 1.00 2.36 N ATOM 971 CA TYR A 67 6.176 -6.213 8.208 1.00 2.74 C ATOM 972 C TYR A 67 6.208 -4.969 9.098 1.00 2.85 C ATOM 973 O TYR A 67 7.273 -4.556 9.555 1.00 3.56 O ATOM 974 CB TYR A 67 5.592 -5.836 6.846 1.00 2.67 C ATOM 975 CG TYR A 67 6.210 -6.597 5.671 1.00 2.84 C ATOM 976 CD1 TYR A 67 6.149 -7.975 5.634 1.00 2.64 C ATOM 977 CD2 TYR A 67 6.828 -5.905 4.648 1.00 4.03 C ATOM 978 CE1 TYR A 67 6.730 -8.692 4.528 1.00 3.06 C ATOM 979 CE2 TYR A 67 7.409 -6.622 3.544 1.00 4.31 C ATOM 980 CZ TYR A 67 7.331 -7.980 3.538 1.00 3.55 C ATOM 981 OH TYR A 67 7.881 -8.657 2.494 1.00 4.02 O ATOM 0 H TYR A 67 4.323 -6.918 8.891 1.00 2.36 H new ATOM 0 HA TYR A 67 7.195 -6.595 8.136 1.00 2.74 H new ATOM 0 HB2 TYR A 67 4.518 -6.020 6.860 1.00 2.67 H new ATOM 0 HB3 TYR A 67 5.731 -4.767 6.686 1.00 2.67 H new ATOM 0 HD1 TYR A 67 5.666 -8.516 6.434 1.00 2.64 H new ATOM 0 HD2 TYR A 67 6.875 -4.826 4.677 1.00 4.03 H new ATOM 0 HE1 TYR A 67 6.689 -9.770 4.486 1.00 3.06 H new ATOM 0 HE2 TYR A 67 7.896 -6.094 2.738 1.00 4.31 H new ATOM 0 HH TYR A 67 8.274 -8.020 1.862 1.00 4.02 H new ATOM 991 N LEU A 68 5.029 -4.407 9.319 1.00 2.32 N ATOM 992 CA LEU A 68 4.909 -3.220 10.146 1.00 2.42 C ATOM 993 C LEU A 68 5.854 -3.339 11.344 1.00 3.22 C ATOM 994 O LEU A 68 5.503 -3.942 12.357 1.00 3.29 O ATOM 995 CB LEU A 68 3.449 -2.983 10.537 1.00 1.92 C ATOM 996 CG LEU A 68 2.723 -1.870 9.778 1.00 1.87 C ATOM 997 CD1 LEU A 68 3.305 -0.499 10.127 1.00 3.11 C ATOM 998 CD2 LEU A 68 2.739 -2.133 8.271 1.00 2.24 C ATOM 0 H LEU A 68 4.148 -4.753 8.939 1.00 2.32 H new ATOM 0 HA LEU A 68 5.213 -2.335 9.586 1.00 2.42 H new ATOM 0 HB2 LEU A 68 2.899 -3.913 10.392 1.00 1.92 H new ATOM 0 HB3 LEU A 68 3.412 -2.754 11.602 1.00 1.92 H new ATOM 0 HG LEU A 68 1.679 -1.866 10.093 1.00 1.87 H new ATOM 0 HD11 LEU A 68 2.771 0.274 9.574 1.00 3.11 H new ATOM 0 HD12 LEU A 68 3.198 -0.320 11.197 1.00 3.11 H new ATOM 0 HD13 LEU A 68 4.361 -0.473 9.859 1.00 3.11 H new ATOM 0 HD21 LEU A 68 2.216 -1.327 7.755 1.00 2.24 H new ATOM 0 HD22 LEU A 68 3.770 -2.179 7.921 1.00 2.24 H new ATOM 0 HD23 LEU A 68 2.242 -3.080 8.062 1.00 2.24 H new ATOM 1010 N GLY A 69 7.033 -2.755 11.188 1.00 4.38 N ATOM 1011 CA GLY A 69 8.031 -2.789 12.243 1.00 5.37 C ATOM 1012 C GLY A 69 7.952 -4.100 13.030 1.00 4.77 C ATOM 1013 O GLY A 69 7.470 -4.121 14.161 1.00 5.32 O ATOM 0 H GLY A 69 7.319 -2.255 10.346 1.00 4.38 H new ATOM 0 HA2 GLY A 69 9.026 -2.679 11.811 1.00 5.37 H new ATOM 0 HA3 GLY A 69 7.881 -1.946 12.918 1.00 5.37 H new ATOM 1017 N ALA A 70 8.434 -5.161 12.399 1.00 4.02 N ATOM 1018 CA ALA A 70 8.424 -6.472 13.026 1.00 3.60 C ATOM 1019 C ALA A 70 9.714 -7.213 12.667 1.00 3.61 C ATOM 1020 O ALA A 70 10.502 -7.555 13.547 1.00 3.90 O ATOM 1021 CB ALA A 70 7.173 -7.236 12.592 1.00 3.20 C ATOM 0 H ALA A 70 8.834 -5.140 11.461 1.00 4.02 H new ATOM 0 HA ALA A 70 8.388 -6.378 14.111 1.00 3.60 H new ATOM 0 HB1 ALA A 70 7.166 -8.219 13.062 1.00 3.20 H new ATOM 0 HB2 ALA A 70 6.285 -6.682 12.895 1.00 3.20 H new ATOM 0 HB3 ALA A 70 7.175 -7.352 11.508 1.00 3.20 H new ATOM 1027 N GLU A 71 9.889 -7.440 11.374 1.00 3.72 N ATOM 1028 CA GLU A 71 11.068 -8.135 10.888 1.00 4.40 C ATOM 1029 C GLU A 71 12.318 -7.625 11.609 1.00 4.76 C ATOM 1030 O GLU A 71 12.904 -8.338 12.422 1.00 4.99 O ATOM 1031 CB GLU A 71 11.209 -7.981 9.372 1.00 5.13 C ATOM 1032 CG GLU A 71 10.770 -9.256 8.649 1.00 6.19 C ATOM 1033 CD GLU A 71 10.057 -8.924 7.337 1.00 6.94 C ATOM 1034 OE1 GLU A 71 10.613 -8.096 6.583 1.00 7.53 O ATOM 1035 OE2 GLU A 71 8.973 -9.506 7.117 1.00 7.50 O ATOM 0 H GLU A 71 9.233 -7.154 10.647 1.00 3.72 H new ATOM 0 HA GLU A 71 10.955 -9.198 11.103 1.00 4.40 H new ATOM 0 HB2 GLU A 71 10.607 -7.139 9.031 1.00 5.13 H new ATOM 0 HB3 GLU A 71 12.245 -7.754 9.121 1.00 5.13 H new ATOM 0 HG2 GLU A 71 11.640 -9.881 8.446 1.00 6.19 H new ATOM 0 HG3 GLU A 71 10.106 -9.833 9.292 1.00 6.19 H new ATOM 1042 N THR A 72 12.689 -6.395 11.285 1.00 5.32 N ATOM 1043 CA THR A 72 13.858 -5.783 11.892 1.00 6.00 C ATOM 1044 C THR A 72 14.962 -6.823 12.094 1.00 6.67 C ATOM 1045 O THR A 72 15.371 -7.089 13.224 1.00 6.94 O ATOM 1046 CB THR A 72 13.418 -5.105 13.191 1.00 5.99 C ATOM 1047 OG1 THR A 72 12.822 -6.156 13.946 1.00 6.01 O ATOM 1048 CG2 THR A 72 12.276 -4.110 12.974 1.00 6.13 C ATOM 0 H THR A 72 12.201 -5.806 10.610 1.00 5.32 H new ATOM 0 HA THR A 72 14.287 -5.022 11.240 1.00 6.00 H new ATOM 0 HB THR A 72 14.269 -4.590 13.638 1.00 5.99 H new ATOM 0 HG1 THR A 72 13.382 -6.958 13.889 1.00 6.01 H new ATOM 0 HG21 THR A 72 12.002 -3.657 13.927 1.00 6.13 H new ATOM 0 HG22 THR A 72 12.598 -3.332 12.282 1.00 6.13 H new ATOM 0 HG23 THR A 72 11.413 -4.631 12.559 1.00 6.13 H new ATOM 1056 N THR A 73 15.412 -7.384 10.981 1.00 7.26 N ATOM 1057 CA THR A 73 16.460 -8.389 11.022 1.00 8.28 C ATOM 1058 C THR A 73 17.222 -8.419 9.695 1.00 9.29 C ATOM 1059 O THR A 73 18.451 -8.484 9.682 1.00 10.22 O ATOM 1060 CB THR A 73 15.817 -9.730 11.383 1.00 8.34 C ATOM 1061 OG1 THR A 73 16.912 -10.639 11.436 1.00 9.73 O ATOM 1062 CG2 THR A 73 14.934 -10.276 10.259 1.00 9.13 C ATOM 0 H THR A 73 15.070 -7.162 10.046 1.00 7.26 H new ATOM 0 HA THR A 73 17.203 -8.153 11.783 1.00 8.28 H new ATOM 0 HB THR A 73 15.223 -9.615 12.289 1.00 8.34 H new ATOM 0 HG1 THR A 73 16.584 -11.533 11.666 1.00 9.73 H new ATOM 0 HG21 THR A 73 14.502 -11.229 10.566 1.00 9.13 H new ATOM 0 HG22 THR A 73 14.134 -9.566 10.047 1.00 9.13 H new ATOM 0 HG23 THR A 73 15.536 -10.423 9.362 1.00 9.13 H new ATOM 1070 N ARG A 74 16.463 -8.371 8.612 1.00 9.32 N ATOM 1071 CA ARG A 74 17.050 -8.391 7.283 1.00 10.63 C ATOM 1072 C ARG A 74 17.224 -6.965 6.757 1.00 10.85 C ATOM 1073 O ARG A 74 18.071 -6.714 5.901 1.00 12.05 O ATOM 1074 CB ARG A 74 16.179 -9.185 6.308 1.00 11.27 C ATOM 1075 CG ARG A 74 14.824 -8.506 6.106 1.00 10.95 C ATOM 1076 CD ARG A 74 13.680 -9.426 6.537 1.00 10.27 C ATOM 1077 NE ARG A 74 13.524 -10.529 5.562 1.00 11.47 N ATOM 1078 CZ ARG A 74 13.044 -10.373 4.321 1.00 12.49 C ATOM 1079 NH1 ARG A 74 12.670 -9.158 3.895 1.00 12.53 N ATOM 1080 NH2 ARG A 74 12.937 -11.430 3.505 1.00 13.63 N ATOM 0 H ARG A 74 15.444 -8.318 8.627 1.00 9.32 H new ATOM 0 HA ARG A 74 18.024 -8.875 7.358 1.00 10.63 H new ATOM 0 HB2 ARG A 74 16.690 -9.277 5.350 1.00 11.27 H new ATOM 0 HB3 ARG A 74 16.030 -10.196 6.688 1.00 11.27 H new ATOM 0 HG2 ARG A 74 14.788 -7.581 6.681 1.00 10.95 H new ATOM 0 HG3 ARG A 74 14.702 -8.235 5.057 1.00 10.95 H new ATOM 0 HD2 ARG A 74 13.882 -9.832 7.528 1.00 10.27 H new ATOM 0 HD3 ARG A 74 12.752 -8.858 6.608 1.00 10.27 H new ATOM 0 HE ARG A 74 13.799 -11.467 5.853 1.00 11.47 H new ATOM 0 HH11 ARG A 74 12.751 -8.353 4.516 1.00 12.53 H new ATOM 0 HH12 ARG A 74 12.305 -9.039 2.950 1.00 12.53 H new ATOM 0 HH21 ARG A 74 13.221 -12.355 3.828 1.00 13.63 H new ATOM 0 HH22 ARG A 74 12.571 -11.310 2.560 1.00 13.63 H new ATOM 1094 N SER A 75 16.407 -6.068 7.292 1.00 9.91 N ATOM 1095 CA SER A 75 16.459 -4.674 6.886 1.00 10.45 C ATOM 1096 C SER A 75 16.941 -3.808 8.052 1.00 10.01 C ATOM 1097 O SER A 75 17.174 -2.611 7.887 1.00 10.70 O ATOM 1098 CB SER A 75 15.094 -4.191 6.395 1.00 10.43 C ATOM 1099 OG SER A 75 15.131 -3.780 5.032 1.00 11.87 O ATOM 0 H SER A 75 15.706 -6.280 8.002 1.00 9.91 H new ATOM 0 HA SER A 75 17.164 -4.585 6.059 1.00 10.45 H new ATOM 0 HB2 SER A 75 14.363 -4.991 6.513 1.00 10.43 H new ATOM 0 HB3 SER A 75 14.759 -3.360 7.015 1.00 10.43 H new ATOM 0 HG SER A 75 14.223 -3.787 4.663 1.00 11.87 H new ATOM 1105 N MET A 76 17.076 -4.446 9.205 1.00 9.17 N ATOM 1106 CA MET A 76 17.525 -3.749 10.399 1.00 9.06 C ATOM 1107 C MET A 76 16.986 -2.318 10.434 1.00 9.44 C ATOM 1108 O MET A 76 15.868 -2.083 10.889 1.00 9.26 O ATOM 1109 CB MET A 76 19.054 -3.720 10.427 1.00 10.06 C ATOM 1110 CG MET A 76 19.613 -4.945 11.154 1.00 10.20 C ATOM 1111 SD MET A 76 21.049 -4.487 12.109 1.00 11.19 S ATOM 1112 CE MET A 76 20.850 -5.574 13.511 1.00 10.90 C ATOM 0 H MET A 76 16.882 -5.439 9.338 1.00 9.17 H new ATOM 0 HA MET A 76 17.146 -4.281 11.272 1.00 9.06 H new ATOM 0 HB2 MET A 76 19.439 -3.690 9.408 1.00 10.06 H new ATOM 0 HB3 MET A 76 19.395 -2.811 10.923 1.00 10.06 H new ATOM 0 HG2 MET A 76 18.851 -5.369 11.808 1.00 10.20 H new ATOM 0 HG3 MET A 76 19.878 -5.717 10.432 1.00 10.20 H new ATOM 0 HE1 MET A 76 21.669 -5.417 14.212 1.00 10.90 H new ATOM 0 HE2 MET A 76 19.903 -5.360 14.006 1.00 10.90 H new ATOM 0 HE3 MET A 76 20.856 -6.610 13.172 1.00 10.90 H new ATOM 1122 N GLY A 77 17.806 -1.398 9.946 1.00 10.33 N ATOM 1123 CA GLY A 77 17.426 0.003 9.915 1.00 11.21 C ATOM 1124 C GLY A 77 17.867 0.663 8.607 1.00 12.56 C ATOM 1125 O GLY A 77 17.119 1.440 8.017 1.00 13.59 O ATOM 0 H GLY A 77 18.733 -1.597 9.569 1.00 10.33 H new ATOM 0 HA2 GLY A 77 16.345 0.093 10.025 1.00 11.21 H new ATOM 0 HA3 GLY A 77 17.877 0.524 10.759 1.00 11.21 H new ATOM 1129 N LEU A 78 19.079 0.327 8.192 1.00 12.80 N ATOM 1130 CA LEU A 78 19.628 0.877 6.964 1.00 14.25 C ATOM 1131 C LEU A 78 19.711 -0.226 5.908 1.00 14.54 C ATOM 1132 O LEU A 78 19.400 0.004 4.740 1.00 15.73 O ATOM 1133 CB LEU A 78 20.967 1.567 7.238 1.00 14.92 C ATOM 1134 CG LEU A 78 21.946 1.622 6.063 1.00 16.13 C ATOM 1135 CD1 LEU A 78 22.637 0.273 5.863 1.00 15.84 C ATOM 1136 CD2 LEU A 78 21.247 2.102 4.790 1.00 17.16 C ATOM 0 H LEU A 78 19.696 -0.319 8.684 1.00 12.80 H new ATOM 0 HA LEU A 78 18.971 1.651 6.567 1.00 14.25 H new ATOM 0 HB2 LEU A 78 20.767 2.587 7.567 1.00 14.92 H new ATOM 0 HB3 LEU A 78 21.454 1.055 8.068 1.00 14.92 H new ATOM 0 HG LEU A 78 22.722 2.350 6.298 1.00 16.13 H new ATOM 0 HD11 LEU A 78 23.327 0.339 5.022 1.00 15.84 H new ATOM 0 HD12 LEU A 78 23.189 0.009 6.765 1.00 15.84 H new ATOM 0 HD13 LEU A 78 21.888 -0.492 5.659 1.00 15.84 H new ATOM 0 HD21 LEU A 78 21.965 2.132 3.970 1.00 17.16 H new ATOM 0 HD22 LEU A 78 20.438 1.417 4.539 1.00 17.16 H new ATOM 0 HD23 LEU A 78 20.840 3.100 4.953 1.00 17.16 H new ATOM 1148 N ALA A 79 20.129 -1.400 6.357 1.00 13.68 N ATOM 1149 CA ALA A 79 20.255 -2.541 5.464 1.00 14.14 C ATOM 1150 C ALA A 79 19.131 -2.499 4.428 1.00 14.71 C ATOM 1151 O ALA A 79 19.321 -2.911 3.285 1.00 15.74 O ATOM 1152 CB ALA A 79 20.246 -3.833 6.283 1.00 13.33 C ATOM 0 H ALA A 79 20.385 -1.587 7.327 1.00 13.68 H new ATOM 0 HA ALA A 79 21.201 -2.504 4.924 1.00 14.14 H new ATOM 0 HB1 ALA A 79 20.340 -4.688 5.614 1.00 13.33 H new ATOM 0 HB2 ALA A 79 21.081 -3.826 6.983 1.00 13.33 H new ATOM 0 HB3 ALA A 79 19.310 -3.907 6.836 1.00 13.33 H new ATOM 1158 N TYR A 80 17.985 -1.997 4.865 1.00 14.18 N ATOM 1159 CA TYR A 80 16.830 -1.896 3.988 1.00 14.83 C ATOM 1160 C TYR A 80 17.126 -0.987 2.793 1.00 16.24 C ATOM 1161 O TYR A 80 18.183 -0.361 2.732 1.00 16.83 O ATOM 1162 CB TYR A 80 15.718 -1.266 4.829 1.00 14.18 C ATOM 1163 CG TYR A 80 15.687 0.263 4.776 1.00 15.17 C ATOM 1164 CD1 TYR A 80 16.642 0.996 5.451 1.00 15.44 C ATOM 1165 CD2 TYR A 80 14.704 0.909 4.054 1.00 16.12 C ATOM 1166 CE1 TYR A 80 16.613 2.435 5.400 1.00 16.64 C ATOM 1167 CE2 TYR A 80 14.675 2.348 4.004 1.00 17.27 C ATOM 1168 CZ TYR A 80 15.630 3.039 4.680 1.00 17.44 C ATOM 1169 OH TYR A 80 15.603 4.398 4.632 1.00 18.71 O ATOM 0 H TYR A 80 17.831 -1.656 5.814 1.00 14.18 H new ATOM 0 HA TYR A 80 16.557 -2.877 3.598 1.00 14.83 H new ATOM 0 HB2 TYR A 80 14.757 -1.651 4.488 1.00 14.18 H new ATOM 0 HB3 TYR A 80 15.838 -1.581 5.866 1.00 14.18 H new ATOM 0 HD1 TYR A 80 17.411 0.491 6.017 1.00 15.44 H new ATOM 0 HD2 TYR A 80 13.956 0.335 3.526 1.00 16.12 H new ATOM 0 HE1 TYR A 80 17.355 3.021 5.922 1.00 16.64 H new ATOM 0 HE2 TYR A 80 13.912 2.866 3.442 1.00 17.27 H new ATOM 0 HH TYR A 80 14.848 4.691 4.081 1.00 18.71 H new TER 1179 TYR A 80 HETATM 1180 FE1 SF4 A 81 -5.847 0.899 -1.751 1.00 0.48 FE HETATM 1181 FE2 SF4 A 81 -7.101 2.032 0.316 1.00 0.43 FE HETATM 1182 FE3 SF4 A 81 -4.256 1.792 0.466 1.00 0.52 FE HETATM 1183 FE4 SF4 A 81 -5.897 -0.548 0.462 1.00 0.65 FE HETATM 1184 S1 SF4 A 81 -5.850 0.979 2.074 1.00 0.52 S HETATM 1185 S2 SF4 A 81 -4.071 -0.017 -0.810 1.00 0.68 S HETATM 1186 S3 SF4 A 81 -7.742 0.244 -0.795 1.00 0.53 S HETATM 1187 S4 SF4 A 81 -5.655 3.147 -0.948 1.00 0.45 S HETATM 1188 FE1 SF4 A 82 6.630 2.642 6.314 1.00 0.87 FE HETATM 1189 FE2 SF4 A 82 5.581 4.395 7.997 1.00 1.03 FE HETATM 1190 FE3 SF4 A 82 4.086 2.434 6.987 1.00 0.89 FE HETATM 1191 FE4 SF4 A 82 5.014 4.548 5.306 1.00 0.75 FE HETATM 1192 S1 SF4 A 82 3.606 4.755 7.011 1.00 0.88 S HETATM 1193 S2 SF4 A 82 4.838 2.204 4.910 1.00 0.91 S HETATM 1194 S3 SF4 A 82 7.051 4.821 6.235 1.00 0.91 S HETATM 1195 S4 SF4 A 82 5.959 2.241 8.376 1.00 0.99 S